[gmx-users] Problems with GPU-Version and implicit water models

Christian Mücksch muecksch at rhrk.uni-kl.de
Tue Aug 31 12:53:13 CEST 2010

  Dear all,

I am using Gromacs-4.5-beta4 and compiled the GPU-Version. So far only 
Amber-FF are working in the GPU-version. When I want to use the GBSA 
implicit water-model I have to use cut-off for the electrostatic 
interactions due to this error-message:

ERROR 1 [file PR.mdp]:
   With GBSA, coulombtype must be equal to Cut-off

Now, my problem is that the GPU-version does not accept cut-off for the 
electrostatic interactions since only options like Reaction-Field,  
Ewald,  PME and No-cutoff are supported so I get the following error:

Program mdrun-gpu_beta, VERSION 4.5-beta4
Source code file: ../gromacs-4.5-beta4/src/kernel/openmm_wrapper.cpp, 
line: 1038

Fatal error:
Internal error: you should not see this message, it means that 
theelectrosatics option check failed. Please report this error!
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Will there be an update allowing to use implicit-water with 
reaction-field on the GPU? Will it be possible to use other ff like 
OPLSAA on the GPU?

Kind regards,
Christian Muecksch

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