[gmx-users] REGARDING TOPOLOGY FILE
tasneemkausar12 at gmail.com
Thu Jan 19 06:34:15 CET 2017
The error show that the number of atoms in topology file and gro file does
In last line of topology file define the ligand molecule.
here is the exapmle
[ molecules ]
; Compound #mols
On Thu, Jan 19, 2017 at 10:55 AM, Subashini .K <subashinik at hotmail.com>
> Hi gromacs users,
> Had taken one organic molecule (ligand) and many water molecules using
> tleap of Amber tools 15.
> Then generated .top and .gro file using acpype by the command,
> acpype -p com_solvated.top -x com_solvated.crd -b ligand
> However, while using the same for gromacs, obtained the following error
> number of coordinates in coordinate file (conf.gro, 2751)
> does not match topology (topol.top, 2071)
> How to fix this error?
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