[gmx-users] Errors in OPLS parameter files

Andrij Baumketner abaumketner at chem.ucsb.edu
Fri Dec 2 02:18:45 CET 2005

Hi there,

I just found two typos in OPLS parameter files I thought would be 
interesting to others.

1) Dihedral dih_LYSH_chi5_C_C_N_H is declared for LYSH but never defined. 
It should be replaced by dih_LYS_chi5_C_C_N_H which specifies parameters 
for ammonium ion from Jorgensen's 1996 paper. In the present form, 
parameters for amines are read instead. The results are not too tragic.

2) Dihedral potentials for TRP are mistakingly specified as 
dih_GLU_chi1_N_C_C_C and dih_GLU_chi1_C_C_C_CO. Should be replaced by 
dih_TRP_chi1_N_C_C_C and dih_TRP_chi1_C_C_C_CO respectively.

Hope this is useful,


A. Baumketner
Postdoctoral Researcher 
Department  of Chemistry and Biochemistry 
University of California at Santa Barbara
Santa Barbara, CA 93106, USA
Tel: +1-805-252-2611
Fax: +1-805-893-4120
Url: www.chem.ucsb.edu/~abaumketner

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