VMD-L Mailing List
From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Dec 10 2009 - 10:27:13 CST
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I am trying to minimize at const vol a CG system
protein-popcbilayer-water with protein and bilayer restrained. After
adjusting the conf file on the basis of errors messages, I am getting
an error "unable to find angle parameters for nxg nxx nxg" which I
could not remedy although I have followed the thread with same error.
The conf file
# Input
paraTypeCharmm on
parameters /workingdir/rbcg-2007.par
means that the par file is in the working dir and it contains the
requested parameters. Is rbcg-2007.par not enough? In particular, how
to give parameters for the POPC lipid, which are not comprised in that
par file?
But I was suspicious that the above setting of parameters is incorrect
because if I modify
# Force-Field Parameters
exclude scaled1-4
1-4scaling 1.0
cutoff 12.
switching on
switchdist 10.
pairlistdist 13.5
to scaling 1-2 (as I have seen in a thread for CG), I get "Error: 1-2
scaling". Which seems to me to imply that the procedure is assuming -
from the above input -an all-atoms system.
Thanks for help
francesco pietra
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