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 ****************************************************************
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