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Update in.charmmfsw

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alphataubio
2024-07-07 16:56:00 -04:00
parent c77d2d952d
commit b1a4f08dd2
1 changed files with 1 additions and 1 deletions
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examples/charmmfsw/in.charmmfsw
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@ -31,7 +31,7 @@ fix 1 all shake 1e-6 500 0 m 1.008 a 142
fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0
thermo 100 thermo 100
thermo_style custom step time spcpu cpuremain etotal pe ke temp press vol thermo_style custom step time spcpu cpuremain etotal evdwl ecoul elong edihed pe ke temp press vol
run 1000 run 1000