Adam Mazur wrote:
Dear All!
I have noticed an error in TYR residue in OPLS-AA, Gromacs 3.3.1
Have a look at ffoplsaanr.rtp:
CG of TYR should be in the same charge group as CB,HB1 and HB2.
[ TYR ]
[ atoms ]
N opls_238 -0.500 1
H opls_241 0.300 1
CA opls_224B 0.140 1
HA opls_140 0.060 1
CB opls_149 -0.005 2
HB1 opls_140 0.060 2
HB2 opls_140 0.060 2
CG opls_145 -0.115 3 <---
CD1 opls_145 -0.115 4
HD1 opls_146 0.115 4
....
Maybe, it's not of great importance, but it would be nice to have a correct
version.
Thanks for pointing that out. As long as one is using PME there is no
difference, but when using cut-offs there might be an issue.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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