Dear Justin, Thank you for your suggestion. I have solved the problem!
C. -----Mensaje original----- De: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] En nombre de Justin Lemkul Enviado el: jueves, 21 de junio de 2018 1:11 Para: gmx-us...@gromacs.org Asunto: Re: [gmx-users] No line with moleculetype 'SOL' found the [ molecules ] section On 6/19/18 3:59 AM, Gonzalez Fernandez, Cristina wrote: > Dear Gromacs users, > I am trying adding Na ions: > genion -s ions.tpr -o 1lipidA_solv.g96 -p lipidA_gromacsBien.top > -pname NA -np 2 > > But I get this error: > Fatal error: > No line with moleculetype 'SOL' found the [ molecules ] section of file > 'lipidA_gromacsBien.top' > > I have check the .top file and I have defined "SOL" in the [ moleculetype ] > section before [ molecules ] section: > [ moleculetype ] > ; molname nrexcl > SOL 3 > [ molecules ] > ; Compound #mols > MOL_1 1 > SOL 4049 > Also, I have checked the Gromacs manual and other Gromacs users discussion. > However, I don´t know how to solve this error, because I think SOL is well > defined in the .top file. > I attach the .top file > Could anyone help me? Likely you've got a Windows-style line ending from using a non-plain text editor. Use dos2unix and make sure to only edit files in proper editors like vim, emacs, etc. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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.
