[gmx-users] NVT NPT restrains
mashaly_1988 at yahoo.com
Tue Feb 20 19:47:50 CET 2018
About the restrains, I see that it is necessary for NVT and NPT.
For the .top and .gro produced by Acpype,
I don't have porse.itp nor anything related to restrain in the .top file, only for water
[ bonds ]
; i j funct length force.c.
1 2 1 0.09572 462750.4 0.09572 462750.4
1 3 1 0.09572 462750.4 0.09572 462750.4
So what shall I do in this case? and what is the ideal time for NVT and NPT
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