Hi, Initially, my topology file can run grompp with .mdp and .gro. However, after putting POSRES in my mdp, the warning "number of coordinates does not match" and there is no coordinate recognized in my topology file anymore. Therefore, the option POSRES somehow changes everything.
The topology file is put here. Is there anything I have written incorrectly? ; Include forcefield parameters #include "ffPACE_1.3.itp" ; Include chain topologies #include "chainA-pace.top" #include "chainB-pace.top" ; Include water topology #include "cgWater.itp" ; Include topology for ions #include "martini_v2.0_ions.itp" [ system ] ; Name FullP1P2 in water [ molecules ] ; Compound #mols Protein_A 1 Protein_B 1` SOL 72899 NA+ 20 -- 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.
