Dear users, I have a protein bound to two different ligands. LIG1.itp and LIG2.itp files of both ligands include [ atomtypes ] part. I get "Invalid order for directive atomtypes" error while running energy minimization step. Do I have to combine [ atomtypes ] parts of both ligands to get rid of this error?
Here is top file of the system: #include "/amber99sb-ildn.ff/forcefield.itp" #include "Protein_chain_A.itp" #include "Protein_chain_B.itp" #include "/amber99sb-ildn.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif #include "/amber99sb-ildn.ff/ions.itp" #include "LIG1.itp" #ifdef POSRES #include "posre_LIG1.itp" #endif #include "LIG2.itp" #ifdef POSRES #include "posre_LIG2.itp" #endif [ system ] Protein in water [ molecules ] ; Compound #mols Protein_chain_A 1 Protein_chain_B 1 LIG1 1 LIG2 1 SOL 16018 Thanks in advance -- Qasim Pars -- 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.
