Re: GBIS CUDA not yet compatible with fixed atoms

From: Jim Phillips (
Date: Fri Sep 05 2014 - 15:16:04 CDT

This message only applies to the GBIS implicit solvent code. The NAMD
CUDA code for explicit solvent does support fixed atoms.

I don't understand why this is and error. At the very least GBIS should
be compatible with fixed atoms if fixedAtomsForces is set. I've revised
the error test to automatically enable fixedAtomsForces and this should be
available in the next nightly build. Please test tomorrow.


On Fri, 5 Sep 2014, Siva Dasetty wrote:

> Dear All,
> I am running a test simulation to check the performance of GBIS with CUDA.
> My system involves graphene which is fixed and protein in implicit solvent.
> However when I try to run I get the following error " GBIS CUDA not yet
> compatible with fixed atoms".
> Does that mean, NAMD cuda doesnt support fixed atoms yet or am I doing
> something wrong?
> Thanks,
> Siva

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