AMBER Archive (2005)

Subject: AMBER: Free Energy Calculation torsion missing

From: mrbroad_at_ilstu.edu
Date: Tue Jun 14 2005 - 13:21:54 CDT

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

------------------------------------------------------------
Illinois State University Webmail https://webmail2.ilstu.edu

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu