ntr=1,
restraintmask=':1-351 & !.H=',
restraint_wt=2.0
where 1-351 are numbers of residues of macromolecule (it is just example),
see manual to learn about restraintmask and restraint_wt
On Fri, Jan 28, 2011 at 3:20 PM, Hirdesh Kumar <hirdesh.iitd.gmail.com> wrote:
> Hi All,
> I want to minimize only the hydrogen and water molecules in my system
> before doing any further constraint minimization. Can anyone suggest me
> which parameter should I incorporate in the mdin file for the same?
>
> Thanks\
> Hirdesh
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--
Dmitry Nilov,
Faculty of Bioengineering and Bioinformatics,
Lomonosov Moscow State University
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Received on Fri Jan 28 2011 - 05:30:02 PST
