On Fri, Oct 9, 2015 at 9:03 AM, David A Case <david.case.rutgers.edu> wrote:
> On Fri, Oct 09, 2015, Wong Li Zhe wrote:
> >
> > Before that, I would need to restraint the residues.
> > It is however, from tutorial B1 (section 5.1.3), the residues being
> > restrained is only 1 to 20.
> > In my case, I have 2 regions which I would like to restrain them but
> > they are far apart (region A: 373-424) (region B: 610-1198).
>
> Use restraintmask="373-424,610-1198".
>
Minor clarification. This should be restraintmask=":373-424,610-1118" if
these numbers refer to residue numbers. If they are atom numbers, change :
to @. The only difference here is the added ":" in the mask (which is
required by the mask syntax). You also need quotes around it in the mdin
file.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Oct 09 2015 - 06:30:08 PDT
