[gmx-users] Position restraints for water during EM

Gregory Poon gpoon at gsu.edu
Fri Jul 8 08:37:45 CEST 2016


Hello all:

I would like to know where it is specified that waters are 
position-restrained during energy minimization.  I can see that there is 
a #ifdef block for restraining the water, but I don't know where it is 
actually called.  The .mdp files I use for EM (which I adapted from 
tutorials) do not make DEFINE statements, and I also don't see any 
DEFINE statements for DPOSRES_WATER in the mdout.mdp file.

Thanks in advance for pointing me in the right direction.

Gregory



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