Dear Gromacs Users, I have been trying to simulate a docked complex of cellobiohydrolase with cellotriose for the past 1 week. I have derived the parameters of ellotriose from ATB server and with these parameters I am getting LINCS warning at the nvt equilibration step, which I assume is due to the bad parameterization of the ligand i.e. cellotriose. I also tried simulating the ligand alone in vaccum and I end with the same LINCS warning at nvt step. So, I thought to change my strategy by using the GLYCAM06 forcefield for cellotriose and Amber ff99SB force field for the protein, but I am not able to understand how to do that? Any help in this regard would be highly appreciated.
-- *Best Regards* Bharat -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
