On 14/04/2011 5:34 PM, Hyunsik wrote:
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
-------------------------------------------------------
Looks like you'll have to do some detective and/or home work about what
these atom types are, to see what sorts of parameters might exist and
might be suitable. Start with the information in the .atp file.
Mark
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