Re: [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4?
On 3/9/20 7:10 AM, Adarsh V. K. wrote: Dear all, How to solve this error ? gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn 1 The command returns following errors while suing ions.mdp - NOTE 1 [file ions.mdp] ERROR 1 [file lig.prm, line 49]: Encountered a second block of parameters for dihedral type 9 for the same atoms, with either different parameters and/or the first block has multiple lines. This is not supported. - This is a consequence of the CGenFF server having an older (4.0) version of CGenFF but our force field ports have the newest (4.1). Eliminate the offending line(s) from lig.prm because you want to use the parameters in the force field already (which have been explicitly refined) rather than the guessed parameters in the .prm file (which may not be suitable). Can I use the the mdp files used in Gromacs 5.1.4? Why use outdated software? -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 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.
Re: [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4?
In most cases this means that the exact same line is given more than once. I would start from there. From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Adarsh V. K. Sent: Monday, March 9, 2020 1:26 PM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4? Dear all, How to solve this error ? gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn 1 The command returns following errors while using " ions.mdp " - NOTE 1 [file ions.mdp] ERROR 1 [file lig.prm, line 49]: Encountered a second block of parameters for dihedral type 9 for the same atoms, with either different parameters and/or the first block has multiple lines. This is not supported. - Can I use the the mdp files used in Gromacs 5.1.4? em.mdp followed by em_real.mdp? -- 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.
