[gmx-users] which code should I rewrite the function of "position restraints"?

[David van der Spoel]

Makoto Yoneya wrote:
> Dear GROMCS users:
> 
> I found the following past discussions in the gmx-users ML.
> 
> [gmx-users] simulations using structureless surface-2
> Mark Abraham mark.abraham at anu.edu.au 
> Fri Jul 27 01:56:17 CEST 2007 
> -----------------------------------------------------------
>> Dear gmx users,
>> my apologies for the previous post. I will try to rephrase my problem.
>>
>> Is it possible to introduce a plane in a particular direction, for example
>> in z direction, where molecules interact with it only based on the
>> perpendicular distance between the molecules and the plane?
> 
> Yes, this is possible to do, but it is not implemented. Possibly something
> in the distance restraints section may do what you want. See the manual.
> -----------------------------------------------------------
> 
> I'm considering similar thing and I want to rewrite the GROMACS source code 
> relating the "position restraints" (guessing better than "distance
> restraints").
> Could someone kindly tell me which code(s) should I rewrite to change
> consistently
> the potential function of the "position restraints".
> Thank you for advance.
> 
> Makoto Yoneya, Dr.
> AIST Tsukuba,
> JAPAN

Dear Makoto,

this has been implemented in the CVS code already. Look for wall options 
in the mdp file.
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se