From 22e12c05d252dc797323272ac82836003ee2f0eb Mon Sep 17 00:00:00 2001 From: Robin Date: Mon, 11 Aug 2025 23:11:35 +0200 Subject: [PATCH] quick fix to test atomistic systems --- create_annealing1.sh | 13 +- create_annealing2.sh | 39 + create_emin.sh | 10 +- generate_annealing.py | 6 +- setup_sim.sh | 39 +- templates/4point.gro | 0 templates/A.gro | 4 + templates/B.gro | 4 + templates/bak.gro | 0 templates/gro_atomistic.gro | 3003 +++++++++++++++++++++++++++++++++++ templates/single.gro | 0 11 files changed, 3101 insertions(+), 17 deletions(-) create mode 100755 create_annealing2.sh mode change 100755 => 100644 templates/4point.gro create mode 100644 templates/A.gro create mode 100644 templates/B.gro mode change 100755 => 100644 templates/bak.gro create mode 100644 templates/gro_atomistic.gro mode change 100755 => 100644 templates/single.gro diff --git a/create_annealing1.sh b/create_annealing1.sh index ad0230b..bca9576 100755 --- a/create_annealing1.sh +++ b/create_annealing1.sh @@ -23,19 +23,18 @@ rm -r "$simdir" 2>/dev/null mkdir "$simdir" cp topology.top "$simdir/" -../replace_params.sh params.ini topology.top --output "$simdir/topology.top" -../replace_params.sh params_an1.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp" -../replace_params.sh params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp" -cp ../run.sh "$simdir/" +"$(dirname $0)/replace_params.sh" params.ini topology.top --output "$simdir/topology.top" +"$(dirname $0)/replace_params.sh" params_an1.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp" +"$(dirname $0)/replace_params.sh" params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp" +cp "$(dirname $0)/run.sh" "$simdir/" cp "00_em/out/out.gro" "$simdir/gro_start.gro" -annealing=$(../generate_annealing.py -d 50 -l 50 -u 1000 -s 100 -e 2000) +annealing=$($(dirname $0)/generate_annealing.py -d 50 -l 50 -u 1000 -s 50 -e 2000) -annealing=$(../generate_annealing.py -d 30 -l 400 -u 950 -s 50 -e 2000) +#annealing=$($(dirname $0)/generate_annealing.py -d 30 -l 400 -u 950 -s 50 -e 2000) echo "" >> "$simdir/mdp_parameters.mdp" -echo "annealing = single" >> "$simdir/mdp_parameters.mdp" echo "$annealing" >> "$simdir/mdp_parameters.mdp" diff --git a/create_annealing2.sh b/create_annealing2.sh new file mode 100755 index 0000000..b909192 --- /dev/null +++ b/create_annealing2.sh @@ -0,0 +1,39 @@ +#!/bin/bash + +get_ini_value() { + local file=$1 + local section=$2 + local key=$3 + + awk -F '=' -v section="$section" -v key="$key" ' + $0 ~ "\\[" section "\\]" { in_section = 1; next } + in_section && $1 ~ "^" key"[[:space:]]*$" { + gsub(/[[:space:]]+/, "", $2) + print $2 + exit + } + $0 ~ /^\[/ { in_section = 0 } + ' "$file" +} + +simdir="02_an_cooling" + + +rm -r "$simdir" 2>/dev/null +mkdir "$simdir" + +cp topology.top "$simdir/" +"$(dirname $0)/replace_params.sh" params.ini topology.top --output "$simdir/topology.top" +"$(dirname $0)/replace_params.sh" params_an1.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp" +"$(dirname $0)/replace_params.sh" params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp" +cp "$(dirname $0)/run.sh" "$simdir/" +#cp "00_em/out/out.gro" "$simdir/gro_start.gro" + + +#annealing=$($(dirname $0)/generate_annealing.py -d 50 -l 180 -u 750 -e 2000 -c) +annealing=$($(dirname $0)/generate_annealing.py -d 20 -l 750 -u 2100 -s 50 -e 10000 -c) + +echo "" >> "$simdir/mdp_parameters.mdp" +echo "$annealing" >> "$simdir/mdp_parameters.mdp" + + diff --git a/create_emin.sh b/create_emin.sh index 69d886d..be37706 100755 --- a/create_emin.sh +++ b/create_emin.sh @@ -24,11 +24,11 @@ rm -r "$simdir" 2>/dev/null mkdir "$simdir" cp topology.top "$simdir/" -../replace_params.sh params.ini topology.top --output "$simdir/topology.top" -../replace_params.sh params_emin.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp" -../replace_params.sh params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp" -cp ../run.sh "$simdir/" -cp "../gro_$(get_ini_value params.ini params model).gro" "$simdir/gro_start.gro" +"$(dirname $0)/replace_params.sh" params.ini topology.top --output "$simdir/topology.top" +"$(dirname $0)/replace_params.sh" params_emin.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp" +"$(dirname $0)/replace_params.sh" params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp" +cp "$(dirname $0)/run.sh" "$simdir/" +cp "$(dirname $0)/templates/gro_$(get_ini_value params.ini params model).gro" "$simdir/gro_start.gro" echo "emstep = 0.001" >> $simdir/mdp_parameters.mdp diff --git a/generate_annealing.py b/generate_annealing.py index 66303e3..8a811d6 100755 --- a/generate_annealing.py +++ b/generate_annealing.py @@ -51,8 +51,8 @@ def generate_temperature_list_dynamic(dT=10, Tmin=10, Tmax=5000, rel_tol=5e-3): return rounded_T def generate_temperature_list(dT=10, Tmin=10, Tmax=5000, rel_tol=5e-3): - dT = (Tmax - Tmin) / 20 - all_T = [i*dT+Tmin for i in range(21)] + r = (Tmax/Tmin)**(1/20) + all_T = [Tmin*r**i for i in range(21)] # Apply dynamic rounding rounded_T = [round_dynamic(t, rel_tol=rel_tol) for t in all_T] @@ -80,7 +80,7 @@ def main(): #temps = generate_temperature_list_dynamic(args.dT, args.Tmin, args.Tmax, args.rel_tol) temps = generate_temperature_list(args.dT, args.Tmin, args.Tmax, args.rel_tol) - if not args.cooling: + if args.cooling: temps = list(reversed(temps)) if args.start_time > 0: diff --git a/setup_sim.sh b/setup_sim.sh index d5d002d..4c2fb32 100755 --- a/setup_sim.sh +++ b/setup_sim.sh @@ -135,9 +135,44 @@ L 1 L NMOL EOF +cat > topology.top << EOF +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 1.0 1.0 + +[atomtypes] +;name mass charge ptype sigma epsilon +A MASS 0.000 A SIGMA_A EPSILON_A +B MASS 0.000 A SIGMA_B EPSILON_B + +[moleculetype] +; name nrexcl +A 1 + +[atoms] +; nr type resnr residu atom cgnr charge +1 A 1 L A 1 CHARGE_A MASS + +[moleculetype] +; name nrexcl +B 1 + +[atoms] +; nr type resnr residu atom cgnr charge +1 B 1 L B 1 CHARGE_B MASS + +[system] + MODEL + +[molecules] +A 1000 +B 2000 +EOF + #===================================================================================== -bash ../create_emin.sh -bash ../create_annealing1.sh +echo $(dirname $0) +bash ".$(dirname $0)/create_emin.sh" +bash ".$(dirname $0)/create_annealing1.sh" #===================================================================================== diff --git a/templates/4point.gro b/templates/4point.gro old mode 100755 new mode 100644 diff --git a/templates/A.gro b/templates/A.gro new file mode 100644 index 0000000..e70d307 --- /dev/null +++ b/templates/A.gro @@ -0,0 +1,4 @@ +SOL tip4p/2005 t= 8254.00000 step= 4127000 + 1 + 1SOL OW 1 1.982 1.987 2.025 + 4.00000 4.00000 4.00000 diff --git a/templates/B.gro b/templates/B.gro new file mode 100644 index 0000000..86395bc --- /dev/null +++ b/templates/B.gro @@ -0,0 +1,4 @@ +SOL tip4p/2005 t= 8254.00000 step= 4127000 + 1 + 1SOL N 1 1.982 1.987 2.025 + 4.00000 4.00000 4.00000 diff --git a/templates/bak.gro b/templates/bak.gro old mode 100755 new mode 100644 diff --git a/templates/gro_atomistic.gro b/templates/gro_atomistic.gro new file mode 100644 index 0000000..0ae9977 --- /dev/null +++ b/templates/gro_atomistic.gro @@ -0,0 +1,3003 @@ +SOL tip4p/2005 t= 8254.00000 step= 4127000 + 3000 + 1SOL OW 1 0.046 1.459 1.933 + 2SOL OW 2 0.548 2.160 1.626 + 3SOL OW 3 2.167 0.923 0.982 + 4SOL OW 4 0.228 1.543 0.341 + 5SOL OW 5 1.244 2.747 1.146 + 6SOL OW 6 0.523 1.409 3.852 + 7SOL OW 7 3.522 2.500 2.805 + 8SOL OW 8 3.988 3.785 0.675 + 9SOL OW 9 0.869 1.924 2.569 + 10SOL OW 10 1.362 3.341 2.258 + 11SOL OW 11 2.824 0.906 1.868 + 12SOL OW 12 2.568 2.127 0.219 + 13SOL OW 13 3.523 2.074 0.911 + 14SOL OW 14 2.547 1.623 0.893 + 15SOL OW 15 0.321 1.582 1.848 + 16SOL OW 16 1.118 0.829 3.125 + 17SOL OW 17 2.084 2.798 1.602 + 18SOL OW 18 3.963 2.226 0.677 + 19SOL OW 19 3.261 3.499 3.472 + 20SOL OW 20 1.640 0.341 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1879 0.095 2.774 2.379 + 1880SOL N 1880 0.761 2.133 2.081 + 1881SOL N 1881 2.095 0.118 2.921 + 1882SOL N 1882 2.038 3.374 1.329 + 1883SOL N 1883 0.085 1.797 1.866 + 1884SOL N 1884 2.718 1.683 2.244 + 1885SOL N 1885 3.345 0.633 1.744 + 1886SOL N 1886 2.774 3.986 3.926 + 1887SOL N 1887 0.026 0.906 0.827 + 1888SOL N 1888 1.803 1.181 2.437 + 1889SOL N 1889 0.037 0.042 2.884 + 1890SOL N 1890 1.633 3.971 3.578 + 1891SOL N 1891 2.217 1.052 0.693 + 1892SOL N 1892 1.005 0.700 1.866 + 1893SOL N 1893 1.383 2.405 0.988 + 1894SOL N 1894 1.004 1.933 0.149 + 1895SOL N 1895 0.742 2.298 1.544 + 1896SOL N 1896 3.882 3.296 0.414 + 1897SOL N 1897 0.935 0.102 3.650 + 1898SOL N 1898 3.184 3.060 0.886 + 1899SOL N 1899 2.320 3.840 1.004 + 1900SOL N 1900 1.818 1.395 1.528 + 1901SOL N 1901 0.631 3.900 2.643 + 1902SOL N 1902 2.816 0.389 0.118 + 1903SOL N 1903 3.491 1.763 3.200 + 1904SOL N 1904 2.168 0.597 3.683 + 1905SOL N 1905 1.354 2.741 1.975 + 1906SOL N 1906 3.130 1.165 0.143 + 1907SOL N 1907 1.706 0.872 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1936 3.414 3.803 2.961 + 1937SOL N 1937 0.360 0.873 3.025 + 1938SOL N 1938 0.996 1.977 3.674 + 1939SOL N 1939 2.541 1.486 2.314 + 1940SOL N 1940 1.482 2.934 1.664 + 1941SOL N 1941 3.352 3.465 0.513 + 1942SOL N 1942 0.889 3.977 0.772 + 1943SOL N 1943 1.992 1.702 0.617 + 1944SOL N 1944 2.398 2.437 2.816 + 1945SOL N 1945 1.379 3.755 3.779 + 1946SOL N 1946 2.135 1.384 0.337 + 1947SOL N 1947 2.742 0.454 3.402 + 1948SOL N 1948 1.682 1.573 3.571 + 1949SOL N 1949 0.134 2.939 3.572 + 1950SOL N 1950 2.601 2.475 2.013 + 1951SOL N 1951 3.216 2.305 3.167 + 1952SOL N 1952 3.492 2.729 0.923 + 1953SOL N 1953 2.427 2.739 1.500 + 1954SOL N 1954 2.205 2.011 3.453 + 1955SOL N 1955 3.178 2.324 0.845 + 1956SOL N 1956 0.571 0.430 1.575 + 1957SOL N 1957 3.263 0.660 3.478 + 1958SOL N 1958 2.331 3.335 3.858 + 1959SOL N 1959 0.517 2.096 1.409 + 1960SOL N 1960 1.843 1.765 3.707 + 1961SOL N 1961 1.149 2.796 0.405 + 1962SOL N 1962 2.328 3.933 0.850 + 1963SOL N 1963 3.335 1.613 2.518 + 1964SOL N 1964 3.239 1.444 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