[gmx-users] Implicit Water Simulation

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 28 14:46:26 CEST 2011

ifat shub wrote:
> Hi,
> I am trying to run a simulation with implicit water on explicit ions - 
> Na, CL to see the disassembly of NaCL.
> I get the following error message:
> GB parameter(s) missing or negative for atom type 'opls_401'
> GB parameter(s) missing or negative for atom type 'opls_407'
> Is it possible to run this kind of a simulation? If yes, How?

There are no implicit solvent parameters for ions in any of the force fields 
included in Gromacs.  Perhaps they exist somewhere in the literature, in which 
case they can be added to gbsa.itp.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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