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Hi,<br>
<br>
I commited a fix and now all AmberFF are supported with the GPU
version. The other forcefields are not supported at the moment.<br>
<br>
Rossen<br>
<br>
On 8/10/10 12:19 PM, Karel Berka wrote:
<blockquote
cite="mid:AANLkTi=cB1eSP7Gzp7VfOgivkQgxMgddZwUgkfchSbgK@mail.gmail.com"
type="cite">Hi all,
<div><br>
</div>
<div>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 </div>
<div><br>
</div>
<div>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.</div>
<div>Amber03 - OpenMM does not support (some) of the provided
interaction type(s) (Improper Dih.) </div>
<div>Gromos96 53a6 - OpenMM does not support (some) of the
provided interaction type(s) (G96 bonds) </div>
<div>Charmm27 - OpenMM does not support (some) of the provided
interaction type(s) (Improper Dih.)</div>
<div><br>
</div>
<div>is there any force field which can be used? </div>
<div><br>
</div>
<div>-- <br>
Zdraví skoro zdravý<br>
Karel "Krápník" Berka<br>
<br>
****************************************************************<br>
RNDr. Karel Berka, Ph.D.<br>
Palacký University in Olomouc<br>
Faculty of Science<br>
Department of Physical Chemistry<br>
tř. 17. listopadu 1192/12<br>
771 46 Olomouc<br>
tel: +420-585634769 <br>
fax: +420-585634769<br>
e-mail: <a moz-do-not-send="true"
href="mailto:karel.berka@upol.cz">karel.berka@upol.cz</a><br>
<br>
****************************************************************<br>
</div>
</blockquote>
<br>
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