Re: [AMBER] Post-processing with AMBER 10

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 26 Mar 2010 17:31:51 -0400

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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Received on Fri Mar 26 2010 - 15:00:02 PDT
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