Thanks Dr. Justin for the reply. I have figure out the problem.
On Fri, Nov 22, 2013 at 2:59 AM, Justin Lemkul <[email protected]> wrote: > On Thu, Nov 21, 2013 at 4:27 PM, bipin singh <[email protected]> wrote: > > > Hi all, > > > > For calculating the free energy of solvation, I have defined the end > states > > in the topology file. But while executing grompp, it displays the error: > > > > Program grompp_mpi, VERSION 4.6.3 > > Source code file: /sw/source/sandbox/gromacs-4.6.3/src/kernel/grompp.c, > > line: 518 > > > > Fatal error: > > No molecules were defined in the system > > For more information and tips for troubleshooting, please check the > GROMACS > > website at http://www.gromacs.org/Documentation/Errors > > > > > > > > *mdp settings for free energy:* > > > > free-energy = yes > > sc-alpha = 0 > > sc-power = 1 > > sc-r-power = 6 > > init-lambda-state = 0 > > fep-lambdas = 0.0 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 > 1.0 > > coul-lambdas = 0.0 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 > 1.0 > > nstdhdl = 100 > > dhdl-print-energy = yes > > > > > You forgot the couple-moltype keyword, so grompp has no idea what you're > transforming. > > -Justin > > -- > > ========================================== > > 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 > > [email protected] | (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 [email protected]. > -- *-----------------------Thanks and Regards,Bipin Singh* -- 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 [email protected].
