what did ptraj say it was doing in the output?
On Tue, Feb 17, 2009 at 6:44 AM, Molecular Dynamics
<amberquestion.yahoo.com> wrote:
> Dear Carlos,
>
> I did the same proccess with the mdvel file, but ptraj didn't extract the snapshot that is the same with my foo.rst file. My ptraj input files are
>
> trajin equ.mdcrd 200 200 1 ( It worked fine )
> trajout foo.rst restart
>
> trajin equ.mdvel 200 200 1 ( I didn't get velocity.rst file )
> trajout velocity.rst restart
>
> What is the reason of it ?
>
> Regards
>
>
>
>
> ________________________________
> From: Carlos Simmerling <carlos.simmerling.gmail.com>
> To: amberquestion.yahoo.com; AMBER Mailing List <amber.ambermd.org>
> Sent: Monday, February 16, 2009 10:41:54 PM
> Subject: Re: [AMBER] using ptraj
>
> it can be done with ptraj and a bit of extra work, but the important
> thing is that you need to have saved velocities separately in the MD,
> they are none in the coordinate trajectory file. if you set ntwv to
> the same as ntwx, it can be done.
>
>
>
> On Mon, Feb 16, 2009 at 3:31 PM, Molecular Dynamics
> <amberquestion.yahoo.com> wrote:
>> Dear All,
>>
>> Is it possible to extract a snapshot ( coordinates, box size and alpha, beta gamma angles information ) with velocity information from any Amber trajectory files with ptraj and saving this like a restart file ?
>>
>> Regards,
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> hasEML = false;
>>
>>
>>
>>
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>>
>
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Received on Wed Feb 18 2009 - 01:18:44 PST
