Hello All, I want to know how to mention a group (group2) without any temperature coupling in mdp file. From the manual I got to know that we should mention tau_t= -1 for no temperature coupling. And in the ref_temp section I have mention two values, 300K for coupled part (group1) and 10k for uncoupled part (group2). But my doubt is while generating velocities, which temperature I should mention in gen_temp section (i.e. 300K or 10K), because as far as I know we can not mention two different temperatures in gen_temp section while generating velocities. But ideally I want the uncoupled part to be at 10K and coupled part at 300K at the starting.
Please let me know, which of the below scheme is correct for this purpose: * Method:1* Tcoupl= V-rescale tau_t= 0.1 -1 tc_grps= group1 group2 ref_t= 300 10 gen_vel= yes gen_temp= 300 *Method:2* Tcoupl= V-rescale tau_t= 0.1 -1 tc_grps= group1 group2 ref_t= 300 10 gen_vel= yes gen_temp= 10 -- *----------------------- Thanks and Regards, Bipin Singh* -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
