[gmx-users] TOPOLOGY AND GRO FILE ATOMS NAME MISMATCH
aa5635737 at gmail.com
Sun Nov 4 17:04:07 CET 2018
I believe gromacs uses atom names from topology if they are not matching.
Check atoms in PDB and compare them with topology then you will find what
is missing or the differences
On Sun, Nov 4, 2018 at 7:05 AM K. Subashini <subashinik at hotmail.com> wrote:
> Hi gromacs users,
> For an organic molecule, the topology file was built using opls
> forcefield was obtained.
> Using gmx insert command, the gro file containing 150 molecules of the
> same organic compound placed in a box was obtained.
> Now the topology and gro file have non-matching atom names.
> How to fix the error?
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