[gmx-users] How to solve GBSA problem ?

Hyunsik nammika at hotmail.com
Thu Apr 14 09:34:27 CEST 2011


Dear Experts,

Hi, I am using OPLSAA forcefiled and tried to use implicit solvent.
But There may be some problems.
how can i solve this problem??

GB parameter(s) missing or negative for atom type 'opls_267'
GB parameter(s) missing or negative for atom type 'opls_269'
GB parameter(s) missing or negative for atom type 'opls_268'
GB parameter(s) missing or negative for atom type 'opls_270'
GB parameter(s) missing or negative for atom type 'opls_111'
GB parameter(s) missing or negative for atom type 'opls_401'

-------------------------------------------------------
Program grompp, VERSION 4.5.1
Source code file: grompp.c, line: 870

Fatal error:
Can't do GB electrostatics; the forcefield is missing 6 values for
atomtype radii, or they might be negative
.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

Thank you,
Hyun




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