[gmx-users] Modify disre_fc during md
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:
"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.
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users