Dear all,I am doing MD simulation on a protien which has three chains. It needs position restrain when doing NVT equillibration. When do MD simulation on a protein having only one chains, pdb2gmx will generation a posre.itp file. By including ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif
in topol.top file and including define = -DPOSRES in the NVT.mdp file the position restrain on potein can be realized. However, if the protein has three chains, pdb2gmx generates not a posre.itp file but three itp files ( posre_Protein_chain_A.itp, posre_Protein_chain_B.itp, posre_Protein_chain_C.itp). Under such circumstance, how should we do position restaint on potein? Thanks in advance Yeping Sun Institute of Microbiology, Chinese Academy of Sciences -- 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.
