Dear Gromacs Users, I am trying to build topology file containing two different molecules (A molecule, and B molecule)
"A" and "B" molecule contain three beads each. "A" molecules start from 1 to 600, and then "B" molecules start from 601 to 900 in conf.gro file. I created topol.top file (this is coarse grained topology) as follow but it does not properly worked. The gromacs seems to read only "A" molecule. Would you please let me know where the problem is? Thank you very much. [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 no 0.0 0.0 [ atomtypes ] ;type mass charge ptype sigma epsilon B 42.080999 0.000 A 1.000000000 1.000000000 A 151.18579 0.000 A 1.000000000 1.000000000 D 100.16139 0.000 A 1.000000000 1.000000000 C 74.103099 0.000 A 1.000000000 1.000000000 [ moleculetype ] ; Name nrexcl Other_chain_A 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 A 2 Other_chain_A A1 1 0.000000 151.18579 2 A 2 Other_chain_A A2 2 0.000000 151.18579 3 B 2 Other_chain_A B1 3 0.000000 42.080999 [ bonds ] 1 3 8 1 1.0; 1:bond:1 2 3 8 1 1.0; 1:bond:2 [ angles ] 1 3 2 8 1 1.0 ; 1:angle:1 [ moleculetype ] ; Name nrexcl Other_chain_B 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 C 201 Other_chain_B C1 4 0.000000 74.103099 2 D 201 Other_chain_B D1 5 0.000000 100.16139 3 C 201 Other_chain_B C2 6 0.000000 74.103099 [ bonds ] 1 2 8 1 1.0 ; 1:bond:1 2 3 8 1 1.0 ; 1:bond:2 [ angles ] 1 2 3 8 1 1.0 ; 1:angle:1 [ system ] ; Name Built with Packmol [ molecules ] ; Compound #mols Other_chain_A 200 Other_chain_B 100 Best regards, Changwoon Jang, -- 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.
