[gmx-users] Gromacs 4.5-beta2 forcefield troubles with the GPU version

[Rossen Apostolov]

  Hi,

I commited a fix and now all AmberFF are supported with the GPU version. 
The other forcefields are not supported at the moment.

Rossen

On 8/10/10 12:19 PM, Karel Berka wrote:
> Hi all,
>
> I am trying to get 4.5-beta2 running on graphic card but mdrun-gpu 
> (gcc 4.1.3) is still complaining about something in forcefields
>
> OPLS - The combination rules of the used force-field do not match the 
> one supported by OpenMM:  sigma_ij = (sigma_i + sigma_j)/2, eps_ij = 
> sqrt(eps_i * eps_j). Switch to a force-field that uses these rules in 
> order to simulate this system using OpenMM.
> Amber03 - OpenMM does not support (some) of the provided interaction 
> type(s) (Improper Dih.)
> Gromos96 53a6 - OpenMM does not support (some) of the provided 
> interaction type(s) (G96 bonds)
> Charmm27 - OpenMM does not support (some) of the provided interaction 
> type(s) (Improper Dih.)
>
> is there any force field which can be used?
>
> -- 
> Zdraví skoro zdravý
> Karel "Krápník" Berka
>
> ****************************************************************
> RNDr. Karel Berka, Ph.D.
> Palacký University in Olomouc
> Faculty of Science
> Department of Physical Chemistry
> tř. 17. listopadu 1192/12
> 771 46 Olomouc
> tel: +420-585634769
> fax: +420-585634769
> e-mail: karel.berka at upol.cz <mailto:karel.berka at upol.cz>
>
> ****************************************************************

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