Hey Guys:
I am trying to run a free energy perturbation; However, when I try to run
"saveamberparmpert" in leap univeral editor I get the message "Proper torsion
missing." I have recieved this in other calculations that I have done and the
problem has been fixed by copying a pasteing the eg in a frcmod file.
Example:
Proper Torsion Missing
0-c-h-hn =pert=> h5-c2-n1-hx
please add a dummy parameter of multiplicity 1
for pert type to your parameter set
-e.g h5-c2-n1-hx 1 0.0 0. 2.
pasting "h5-c2-n1-hx 1 0.0 0. 2." into a frcmod file normally worked in
the past; however, with the new calculation that I am trying to preform I get:
Proper Torsion Missing
hn-cc-n-c =pert=> hx-cc-n1-c2
please add a dummy parameter of multiplicity 2
for pert type to your parameter set
-e.g. hx-cc-n1-c2 0.0 0. 2.
When I try to paste "hx-cc-n1-c2 0.0 0. 2." into my frcmod file and then
load the frcmod file before trying to use "saveamberparmpert" I still recieve
the same error message of proper torsion missing.
So my question is does anyone know what to do about this? Any help is greatly
appreciated.
Matthew
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Received on Tue Jun 14 2005 - 19:53:01 PDT
