missing improper parameters for CHARMM force field.
sria... at uci.edu
Sun Oct 11 18:33:54 CEST 2015
In my FIST run, I get the following warning:
FORCEFIELD| Missing Out of plane bend ( CT1, O, NH1, C)
I'm using charmm parameter type and my CP2K version is 2.6.1 (SVN source
code revision svn:15284), compiled with gcc-4.8.2.
CHARMM uses wildcards to handle these types of improper torsions using "O
X X C" pattern in which X is replaced by the required atom types.
But, I think CP2K doesn't recognize this pattern. Even once I provide these
parameters, (with the different possibilities) in my param file as:
O CT1 NH1 C 120.0 0 0.0000
C O NH1 CT1 120.0 0 0.0
CT1 O NH1 C 120.0 0 0.0
I'm still getting the same warning.
I also tried providing them in MM driver under forcefield as:
ATOMS CT1 O NH1 C
But this didn't help either. Has anyone here experienced same problem so
that tell me what I'm doing wrong?
Thanks for your time.
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