[gmx-users] Does current GROMACS-GPU support CMAP dihedrals in CHARMM

Rossen Apostolov rossen at kth.se
Mon May 16 11:26:44 CEST 2011


Only OpenMM-2.0 (no CMAP) is supported in the gromacs 4.5 releases. 
There are no plans at the moment to support all new functionality in 


On 5/16/11 9:06 AM, Zhi Wang wrote:
> On 2011-5-14 0:52, zw258 at cam.ac.uk wrote:
>> Hello.
>> I am writing to ask if current GROMACS-GPU supports CMAP dihedrals in 
>> We are trying to run GROMACS on GPU. It is mentioned on GROMACS 
>> website 
>> (http://www.gromacs.org/Downloads/Installation_Instructions/GPUs?highlight=gpu) 
>> that CMAP dihedrals in CHARMM are not support. However, we found it 
>> is supported in current OpenMM. Is this problem solved in current 
>> GROMACS-GPU version?
>> Cheers,
>> Zhi
> Hello all,
> I am not sure this is the suitable place for my question. Or should I 
> post it to gmx-developers?
> Cheers,
> Zhi

More information about the gromacs.org_gmx-users mailing list