Figured it out was just being a bit slow. I hadn't include an #ifdef
_FF_AMBER statement in spce.itp or spc.itp
Thanks Erik and Mark
Tom
--On Friday, June 01, 2007 23:35:22 +1000 Mark Abraham
<[EMAIL PROTECTED]> wrote:
TJ Piggot wrote:
Hi
I have just checked again by trying to set up a run again using spc/e
with amber03. I still get this same error. I am sure the order in the [
molecules ] section is correct, and it is the same order as in the .top
file with tip3p or tip4p which both work fine. The only difference
between the setup's is the -water option given to pdb2gmx and the -cs
option in genbox
How do the contents of the water .itp files differ?
Mark
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----------------------
TJ Piggot
[EMAIL PROTECTED]
University of Bristol, UK.
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