[gmx-users] NVT NPT restrains

Ahmed Mashaly 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
 Kind Regards,

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