Re: [AMBER] Dummy atom and PMEMD

From: David A Case <>
Date: Fri, 31 Aug 2012 08:08:45 -0400

On Fri, Aug 31, 2012, Ali M. Naserian-Nik wrote:

> The error massage which pmemd stop working with it, when the model is made
> by above steps is:
> | ERROR: PMEMD does not support single H residues!
> | Atom number 761, Residue number 25

Just a note: it would have been *much* simpler if you had reported the error
message in earlier emails.

For some reason, pmemd things your dummy atoms are hydrogens. See if you can
figure out why (using tleap to examine atom 761, etc). You might have to
check the pmemd code to see what is triggering this error message. Getting
pmemd to assign a different element type to the dummy atom is the key here.


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Received on Fri Aug 31 2012 - 05:30:03 PDT
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