[gmx-users] REGARDING TOPOLOGY FILE

[tasneem kausar]

The error show that the number of atoms in topology file and gro file does
not match
In last line of topology file define the ligand molecule.
here is the exapmle

[ molecules ]
; Compound        #mols
Protein_chain_A     1
DRG                 1




On Thu, Jan 19, 2017 at 10:55 AM, Subashini .K <subashinik at hotmail.com>
wrote:

> 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?
>
> Thanks,
> Subashini.K
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>