VMD-L Mailing List

From: Martin, Erik W (Erik.Martin_at_stjude.org)
Date: Mon Nov 19 2012 - 11:42:19 CST

I tried to use this tool to write a g09 input file from parts of a structure I'd previously used in a namd simulation. I noticed that in the atom types it uses the MD naming convention - which isn't so much compatible with gaussian. For example, hydrogens of the type HG get interpreted by guassian as mercury. I can't find in the gui somewhere I can specify it to use the appropriate atom names. Am I missing something?

Thanks a lot,
Erik

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