[gmx-users] work in 4.5.5 but failed in 4.6.1

Albert mailmd2011 at gmail.com
Wed Aug 28 19:36:24 CEST 2013

On 08/28/2013 07:25 PM, Justin Lemkul wrote:
> Looks normal, so without context of how it is #included, there's not 
> much to diagnose here. 

here is my #include in topol.top file:

  ; Include Position restraint file
#ifdef POSRES
#include "restrain.itp"

I first generate restrain for all the protein CA by genrest command, 
after that I delete the atoms which I don't want to restrain from output 
restrain.itp. Probably that's the problem? Maybe I should set the 
unwanted restrain atoms into 0 force constant instead of delete them 
from restrain.itp file?

thx a lot


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