[gmx-users] Modify disre_fc during md

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 2 23:45:43 CET 2009

Andrei Istrate wrote:
>> Andrei Istrate wrote:
>>> I would like to modify the force constant of some distance constraints during my MD.
>>> I know this is not implemented in GROMACS and I'd like to modify the code.
>>> I have read that it could be done in md.c, but I didn't find the variable dr_fc in this file.
>> Why assume that's the variable name?
> I have read about it there:  
> http://lists.gromacs.org/pipermail/gmx-users/2006-February/020252.html

"inputrec->dr_fc" is not the same as "dr_fc". David's advice seems sound 
for your problem. If you want to understand more about how this 
parameter affects things, you will need to see how it is used in the 
rest of the code - so search it all with grep.


>>> Tell me please what variable I should change and where can I find it.
>> See http://lists.gromacs.org/pipermail/gmx-users/2008-June/034651.html
>> for some ideas.
>> Mark
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