Hi, You can't define a molecule before you define the force field.
Mark On Thu, 5 Oct 2017 11:53 Sergio Manzetti <sergio.manze...@fjordforsk.no> wrote: > Hi, I Have an itp file with the given first part: > > > [ moleculetype ] > ; Name nrexcl > mols 3 > > [ atomtypes ] > ; name at.num mass charge ptype sigma epsilon > CR 6 12.0110 0.0 A 0.387541 0.230120 > F 9 18.9984 0.0 A 0.290433 0.564840 > SO2 16 32.0660 0.0 A 0.374177 1.966480 > O2CM 8 15.9994 0.0 A 0.302905 0.502080 > > > [ pairtypes ] > ; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS > CR CR 1 0.338541 0.041840 > CR F 1 0.314487 0.153730 > CR SO2 1 0.356359 0.286841 > CR O2CM 1 0.320723 0.144938 > > [ atoms ] > ; nr type resnr resid atom cgnr charge mass > ..... > > > and the top file looks like: > > #include "zinc_mols.itp" > #include "/usr/share/gromacs/top/charmm27.ff/forcefield.itp" > #include "spc.itp" > > [ system ] > MOLS in water and > > [ molecules ] > ; Compound nmols > MOLS 201 > SOL 10719 > > > However, at grompp I get: > > Fatal error: > Syntax error - File zinc_pfos.itp, line 7 > Last line read: > '[ moleculetype ]' > Invalid order for directive moleculetype > > > I have checked > http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx > > but the top file is fine, accordingly > > > > Sergio Manzetti > > [ http://www.fjordforsk.no/logo_hr2.jpg ] > > [ http://www.fjordforsk.no/ | Fjordforsk AS ] [ http://www.fjordforsk.no/ > | ] > Midtun > 6894 Vangsnes > Norge > Org.nr. 911 659 654 > Tlf: +47 57695621 > [ http://www.oekolab.com/ | Økolab ] | [ http://www.nanofact.no/ | > Nanofactory ] | [ http://www.aq-lab.no/ | AQ-Lab ] | [ > http://www.phap.no/ | FAP ] > > -- > 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. -- 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.