Re: [gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field

Thank you very much Fairuz. I will try this. Le 6/02/2010 1:20, fairuz zulkifli a écrit : to create itp file with OPLS force feild, you can try use GAMESS. -fairuz- -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive

Re: [gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field

Thank you very much for this, Bruce. It will help me, for sure. Could you just let me know where you found the parameters or how you generated them? Thanks in advance. Regards, Antoine Le 5/02/2010 22:39, Bruce D. Ray a écrit : On Fri, February 5, 2010 at 1:06:34 PM, Antoine Delmotte

Re: [gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field

, Justin A. Lemkul a écrit : Antoine Delmotte wrote: Dear gmx-users, I would like to simulate the CDK9 protein (3BLH in PDB), but there is one residue (TPO, phosphothreonine), which Gromacs does not recognise. I found the PRODRG website as well as force field parameters for TPO for the Gromos96.1

[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field

Dear gmx-users, I would like to simulate the CDK9 protein (3BLH in PDB), but there is one residue (TPO, phosphothreonine), which Gromacs does not recognise. I found the PRODRG website as well as force field parameters for TPO for the Gromos96.1 force field. However, I would like to use the OPL