[gmx-users] How to solve GBSA problem ?

[Mark Abraham]

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