VMD-L Mailing List
From: Martin, Erik W (Erik.Martin_at_stjude.org)
Date: Mon Nov 19 2012 - 11:42:19 CST
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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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- Next message: Pietro Amodeo: "Re: MD very slow on a 8400M GS laptop (but not on a GT230M one) after NVidia driver update to 304.64 or 310.14"
- Previous message: John Stone: "Re: MD very slow on a 8400M GS laptop (but not on a GT230M one) after NVidia driver update to 304.64 or 310.14"
- In reply to: Thomas Evangelidis: "Re: how to measure the distance of two atoms in 1000 conformations?"
- Next in thread: Mayne, Christopher G: "Re: VMD QMTool"
- Reply: Mayne, Christopher G: "Re: VMD QMTool"
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