VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Jan 29 2019 - 11:25:50 CST

Hi Roshan,

Run catdcd without any arguments. That will give you the syntax for converting a trr into a dcd. A trr on its own doesn't have enough information to make a psf, so you'll need to do something else there. One option is to use your .top file and use the top2psf.pl script on the internet. Parmed can also do similar conversions, as can other tools.

-Josh

On 2019-01-28 23:31:35-07:00 owner-vmd-l_at_ks.uiuc.edu wrote:

Dear all,
            I want to convert a gromacs trr trajectory into charmm dcd trajectory. Ideally, I want to obtain both the topology psf file and dcd trajectory. I did couple of works on appending the trajectory using catdcd in past, but have heard that it can also be used to convert the trajectory from one format to another. Please suggest me how to do it using catdcd or any other tool.
Thanks 

--
Roshan Shrestha
M.Sc (Physics)
Central Department of Physics, Tribhuvan University
Kathmandu, Nepal