lingyuzeng/analysis_pdb
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remove export

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This commit is contained in:
hotwa
2023-12-04 14:04:07 +08:00
parent c24fdc3283
commit 06f0b88383
1 changed files with 7 additions and 7 deletions
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14
md_gromacs.sh Normal file → Executable file
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@@ -4,12 +4,12 @@
# reference: http://www.mdtutorials.com/gmx/lysozyme/
# NAME=1ao7 NSTEPS=50000000 ./md_gromacs.sh
# 命令会临时设置 NAME 为 1ao7 和 NSTEPS 为 50000000（对应 100ns），然后运行 md_gromacs.sh 脚本
export NAME="5sws_fixer"
export FORCEFIELD="amber99sb-ildn"
export WATERMODEL="tip3p"
export WATERTOPFILE="spc216.gro"
export BOXTYPE="tric"
export BOXORIENTATION="1.0"
NAME="5sws_fixer"
FORCEFIELD="amber99sb-ildn"
WATERMODEL="tip3p"
WATERTOPFILE="spc216.gro"
BOXTYPE="tric"
BOXORIENTATION="1.0"
NSTEPS=${NSTEPS:-500000} # 50,000 steps for 1 ns
DT=${DT:-0.002} # 2 fs
#BOXSIZE="5.0"
@@ -282,4 +282,4 @@ EOF
# Continue with further analysis like RMSD calculation...
# ... [other analysis commands] ...
# End of script
# End of script