[gmx-users] Mass and charge data are missing in [ atomtypes ] section.

[Alan]

Which acpype command did you specifically used?

acpype may be able to use Antechamber and calculate partial charges. See
acpype -h

On 12 October 2016 at 09:56, Dd H <ddhecnu at gmail.com> wrote:

> Hi everyone,
> I generated a .top file of a ligand using acpype for MD simulations. There
> are some new atom types in [ atomtypes ] section, but the data of mass and
> charge columns of the section are zeros. However they can be found in the [
> atoms ] section. Can you tell me if this file is ok for MD simulations?
> Thank you in advance!
>
> Dading Huang
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-- 
Alan Wilter SOUSA da SILVA, DSc
Senior Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588