Hi,
Unfortunately cpptraj only supports conversion of trajectory file
formats (like TRR or XTC for gromacs), and the TPR file is really a
run input file that contains topology, coordinates, and run
parameters. Probably your best bet is to extract a single frame with
cpptraj to create a PDB, e.g.
parm myparm.parm7
trajin mytraj.nc 1 1
# Use PDBv3 to make sure we write PDB V3 format
trajout mypdb.pdb pdbv3
or use the original PDB you used with leap, and generate a tpr file
with gromacs tools (pdb2gmx and grompp), something like:
gmx pdb2gmx -ff <force field> -f mypdb.pdb -o mypdb.gro -ignh -p mypdb.top
gmx grompp -f myparams.mdp -c mypdb.gro -p mypdb.top -o mypdb.tpr -maxwarn 2
Hope this helps,
-Dan
On Wed, May 17, 2023 at 1:06 AM SANKAR MAITY via AMBER
<amber.ambermd.org> wrote:
>
> Dear amber Community,
>
> I have converted .nc trajectory to .trr and also converted .nc trajectory to.gro file by using VMD. But how can I convert .tpr (gromacs) file from amber trajectory. I have required .tpr file for some analysis using gromacs software.
>
> Can anyone please suggest how this can be converted?
>
> Thank You in advanced
>
> with regards
> Sankar Maity
> Research scholar
> NIT ROURKELA
>
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Received on Wed May 17 2023 - 09:00:02 PDT
