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

Dd H ddhecnu at gmail.com
Wed Oct 12 10:56:26 CEST 2016


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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