As Justin pointed out in GROMACS per se we can't convert .xyz to .gro file.
On 19-Oct-2017 1:32 AM, "Dr. K N Naresh, Post-Doctoral Fellow, Biosciences,
SSSIHL" wrote:
I can think of an option
If it is a small molecule, .xyz can be converted to .pdb using 'OpenBabel'.
I can think of an option
If it is a small molecule, .xyz can be converted to .pdb using 'OpenBabel'.
And .gro file can be generated for the .pdb using PRODRG server online. I
guess even directly using the .xyz file, PRODRG can generate .gro file.
Best
Naresh
On 18-Oct-2017 8:53 PM, "Justin
On 10/18/17 11:01 AM, Nagasree Garapati wrote:
Hi
I have structure of a molecule in .xyz format, is there an option similar to
pdb2gmx in gromacs to convert .xyz file to .gro files?
Format conversion is done with editconf or trjconv; the fact that one
gets a coordinate file at the end of