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.