[gmx-users] Virtual sites setting

[Broadbent, Richard]

Dear Rajiv,

Without a clear explanation of what you are doing and the specific error
message from grompp it is impossible to offer any sensible advice.

Other pieces of information which might be useful would be, the topology
file, the actual grompp line, and the gro file for a single CO molecule

Richard

On 28/03/2013 20:02, "라지브간디" <rajiv at kaist.ac.kr> wrote:

>Dear gmx,
>
>I would like to set virtual sites for CO molecules with some specific
>charge. 
>
>As per GROMACS manual, I've created virtual site2 in topology file for
>CO. Also, given the information in .rtp file as well as added the
>COM(center of mass) atom in .gro file. However, when I use gromp, it
>shows COM not found.
>
>Please need an advice. Thanks.
>
>Rajiv