[gmx-users] problem about position restrain

[Justin A. Lemkul]

Quoting sudheer babu <sudheer.pbm07 at gmail.com>:

> Hi gmx users,
> I am trying to run position restrain step for protein embedded in popc. is
> it possible to do position restrain at a time for both popc and protein like
> below mentioned here?
> in " .top " file
> ; Include Position restraint file
> #ifdef POSRES
> #include "lip_posre.itp"
> #include "posre.itp"
> #endif

I don't know, have you tried it?  Does it seem to work?  Something that I have
done before is the following:

; position restrain protein
#ifdef POSRES
#include posre.itp
#endif

; position restrain lipid
#ifdef POSRES_LIPID
#include lipid_posre.itp
#endif

That way, you can define both, or only one throughout the course of minimization
and equilibration, i.e.:

define   = -DPOSRES -DPOSRES_LIPID

or

define   = -DPOSRES

-Justin

>
> or any other way to do position restrain for both.
> pls help me.....
> Thanks in advance
>



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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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