On 10/15/14 4:40 PM, Victor Rosas Garcia wrote:
darn it! I was hoping the answer would be different. :( Perhaps I can take the topology from acpype and tweak the atomtypes by hand. Are there any caveats or potential traps in doing this?
The authors provide the entire Gromacs-compatible force field for download in the supporting information. You shouldn't have to do anything.
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