On 12/4/13 9:50 AM, panzu wrote:
The thing is when I tray to use the grompp comand: bash >> g_grompp -f grompp.mdp -c tolu.pdb -p topol.top Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5# NOTE 1 [file grompp.mdp]: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy ------------------------------------------------------- Program g_grompp, VERSION 4.5.7 Source code file: /builddir/build/BUILD/gromacs-4.5.7/src/kernel/topio.c, line: 656 Fatal error: Syntax error - File tolu.itp, line 58 Last line read: '[ moleculetype ]' Invalid order for directive moleculetype For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- I do not why it crashes ... This is how my topol looks like #include "tolu.itp"
You need to define a parent force field before you can define molecules. See Chapter 5 of the manual.
-Justin
[ system ] Toluene [ molecules ] _I0L 10 -- View this message in context: http://gromacs.5086.x6.nabble.com/Atomistic-Simulation-tp5012984p5013065.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
-- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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.
