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
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
