From b1a4f08dd24da6b3c7e988612e7fd2a95d7d92a7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 16:56:00 -0400 Subject: [PATCH] Update in.charmmfsw --- examples/charmmfsw/in.charmmfsw | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw index f1e3f05121..fae489e8d7 100644 --- a/examples/charmmfsw/in.charmmfsw +++ b/examples/charmmfsw/in.charmmfsw @@ -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 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