Hello, I am trying to calculate FEP using gromacs. I have used pmx for initial structure and .itp file. I am getting the following warning
WARNING 1 [file MOL.itp, line 185]: Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B Even if I ignore this warning, structure is not minimizing. "Steepest Descents converged to machine precision in 185 steps, but did not reach the requested Fmax < 100. Potential Energy = 1.8540598e+08 Maximum force = 5.4468039e+04 on atom 6 Norm of force = 2.0960916e+03" I am not understanding how to solve this error. I will be highly obliged if anybody help me. Thanks in advance. Regards, Tiasha Adhikary M.Tech, IIT Guwahati -- 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.
