Which acpype command did you specifically used?
acpype may be able to use Antechamber and calculate partial charges. See
On 12 October 2016 at 09:56, Dd H <ddhe...@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
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