why not just use cpptraj to create pdb file too?
trajin WT_avg_160ns.crd.gz 739 739
trajout WT_avg_160ns_739.rst
trajout WT_avg_160ns_739.pdb
Hai
On Thu, Jan 26, 2017 at 3:08 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
> Hi Hai
>
> I have tried by making a ex.trajin file
>
> trajin WT_avg_160ns.crd.gz 739 739
> trajout WT_avg_160ns_739.rst
>
> ./cpptraj -p WT.prmtop <ex.trajin> ex.out
>
> it forms restrt file but gives me an error when I try to make pdb file
> from rst file and check istructure.
> Ambpdb complains that atoms number does not match with prmtop file
>
>
> ________________________________
> From: Hai Nguyen <nhai.qn.gmail.com>
> Sent: Thursday, January 26, 2017 8:56:29 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] How to make restrt file for specific step
>
> Please see trajout command in cpptraj.
>
> (probably you just need
>
> parm your.parm7
> trajin your.nc 5000 5000 # just an example of your desired frame
> trajout your.rst7
> )
>
> Hai
>
> On Thu, Jan 26, 2017 at 2:52 PM, Thakur, Abhishek <axt651.miami.edu>
> wrote:
>
> > Hi everyone,
> >
> >
> > I am doing aMD so after 10ns of production run I have extracted the
> lowest
> > energy structure at around 50steps.
> >
> > Can any one help me out, how to create restrt file for that particular
> > step of MD.
> >
> >
> >
> >
> > Thanking you,
> >
> > Abhishek
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Received on Thu Jan 26 2017 - 12:30:03 PST
