Hi Daniel,
After I applied the patch and recompiled sander, it worked. Thanks.
Dian
On Fri, Mar 26, 2010 at 3:31 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi Dian,
>
> This was fixed a while back but for some reason the patch never made it to
> the Amber10 bugfix webpage. I am attaching the patch - let me know if it
> doesn't work. I believe this requires amber10 to be patched up to bugfix 21
> in order to work. See http://ambermd.org/bugfixes10.html if you haven't
> already applied previous bugfixes.
>
> -Dan
>
> On Fri, Mar 26, 2010 at 5:05 PM, Dian Jiao <oscarjiao.gmail.com> wrote:
>
> > I'm having some trouble getting the energy from a trajectory. This is
> AMBER
> > 10. My input file looks like this:
> >
> > &cntrl
> > irest=0,
> > nstlim=500000,
> > ntpr=500, ntwr=500,ntwx=500,
> > dt=0.001, vlimit=10.0,
> > cut=9.,maxcyc=1,ntmin=2,imin=5,
> > /
> >
> > The error messege I got is:
> > IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).
> >
> > However, if it works if I use pre-9 version of AMBER.
> >
> > So what is the right way to do this in AMBER 10?
> >
> > Dian
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> -------------------------
> Daniel R. Roe
> Postdoctoral Associate
> SAS - Chemistry & Chemical Biology
> 610 Taylor Road
> Piscataway, NJ 08854
>
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>
>
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Received on Fri Mar 26 2010 - 15:30:03 PDT
