[gmx-users] trjconv -s

[xy21hb]

Thanks for all the help. however, is there any way I can generate a .tpr file so that I can use my traj in gromacs for further analysis?


Best,


Yao










At 2014-09-16 11:13:03, "Samuel Bowerman" <sbowerma at hawk.iit.edu> wrote:
>Yao,
>
>There is a tool that comes with VMD called "catdcd".  You can call it from
>the command line and convert it with minimal effort.  See here:
>http://www.ks.uiuc.edu/Development/MDTools/catdcd/
>
>Take care,
>Sam Bowerman
>
>On Tue, Sep 16, 2014 at 9:05 AM, xy21hb <xy21hb at 163.com> wrote:
>
>> Dear all,
>>
>>
>> I have a .dcd trajectory with .psf from NAMD and would like to convert the
>> trajectory to
>>
>> GMX format .gro or .trr by using trjconv.
>>
>>
>> Would it be possible to do this without generating .tpr?
>> If not, I wonder what other possible ways would be.
>> Thanks,
>>
>>
>> Yao
>>
>>
>>
>>
>>
>> At 2014-09-16 09:59:45, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>> >On Tue, Sep 16, 2014 at 3:51 PM, xy21hb <xy21hb at 163.com> wrote:
>> >
>> >> Dear all,
>> >>
>> >>
>> >> .tpr in trjconv is supposed to be optional, but it is in fact required.
>> >>  Any thoughts about that?
>> >>
>> >
>> >Ahem "in fact required for what I am trying to do" ;-) trjconv will insist
>> >on a .tpr file if you ask it to do something that needs information it can
>> >only get there. But since you haven't told us your trjconv command, or any
>> >detail below, then we can't really help.
>> >
>> >Mark
>> >
>> >I have a .dcd trajectory and .psf from NAMD and would like to convert to
>> >> GMX format.
>> >>
>> >>
>> >> Thanks,
>> >>
>> >>
>> >> Yao
>> >> --
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