write the ligand topology just after the forcefield parameter. ; Include forcefield parameters #include "amber03.ff/forcefield.itp"
; Include ligand topology #include "drg.itp" On Thu, Aug 3, 2017 at 5:53 AM, Souvik Dey <souvik.de...@gmail.com> wrote: > Yes, I saw the GROMACS website. But my itp file has [atomtypes] first > followed by [moleculetypes]. So, I am still not getting what is the error. > > On Thu, Aug 3, 2017 at 2:52 PM, Souvik Dey <souvik.de...@gmail.com> wrote: > > > Yes, using ACPYPE is pretty simple. They have a web server, where you can > > upload your PDB or MOL2 file, provide the charge and multiplicity and it > > gives you the output file. > > > > On Wed, Aug 2, 2017 at 7:03 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > >> > >> > >> On 8/2/17 12:35 PM, Souvik Dey wrote: > >> > >>> Hi, > >>> > >>> I just generated an itp file from ACPYPE. However, if I try to add ions > >>> it > >>> shows the following error: > >>> > >>> Fatal error: > >>> Syntax error - File FAD.itp, line 3 > >>> Last line read: > >>> '[ atomtypes ]' > >>> Invalid order for directive atomtypes > >>> > >>> > >>> Can somebody say how do I fix this? > >>> > >>> > >> This exact situation is described here: > >> > >> http://www.gromacs.org/Documentation/Errors#Invalid_order_fo > >> r_directive_xxx > >> > >> -Justin > >> > >> -- > >> ================================================== > >> > >> Justin A. Lemkul, Ph.D. > >> Ruth L. Kirschstein NRSA Postdoctoral Fellow > >> > >> Department of Pharmaceutical Sciences > >> School of Pharmacy > >> Health Sciences Facility II, Room 629 > >> University of Maryland, Baltimore > >> 20 Penn St. > >> Baltimore, MD 21201 > >> > >> jalem...@outerbanks.umaryland.edu | (410) 706-7441 > >> http://mackerell.umaryland.edu/~jalemkul > >> > >> ================================================== > >> > >> -- > >> 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. > >> > > > > > > > > -- > > Souvik Dey > > Integrated Science Education & Research Centre > > Visva Bharati University > > Santiniketan-731235 > > West Bengal > > 8981736643 > > > > > > -- > Souvik Dey > Integrated Science Education & Research Centre > Visva Bharati University > Santiniketan-731235 > West Bengal > 8981736643 > -- > 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. -- *Mohammad Zahidul Hossain Khan Graduate student**Department of Physics* *Email: khan5...@vandals.uidaho.edu <khan5...@vandals.uidaho.edu>* * Skype: parash.khan2* *Cell: +12085967165* -- 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.