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.be...@upol.cz <mailto:karel.be...@upol.cz>
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