Hi Well the tutorial in the following website has mentioned about the importance of sc_alpha and sc-power. Also the manual gives you more information. http://www.dillgroup.ucsf.edu/group/wiki/index.php/Free_Energy:_Tutorial.
Regards Sai On Sun, Jun 13, 2010 at 6:56 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > fancy2012 wrote: > >> Dear GMX users, >> when I generate the input file of MD simulation using grompp, I get this >> error: ERROR: The soft-core power is 0 and can only be 1 or 2. I don't know >> how to figure it out? Could somebody give me a hand? Thanks very much in >> advance! >> > > You haven't specified a value for sc-power, so the default of zero is > taken. Manual section 7.3.23. > > -Justin > > Here is the mdp file: >> cpp = /lib/cpp >> constraints = all-bonds >> integrator = md >> tinit = 0.0 >> dt = 0.002 nsteps = 25000 nstcomm >> = 1 >> nstxout = 10000 >> nstvout = 0 >> nstfout = 0 >> nstlog = 500 >> nstenergy = 250 >> nstxtcout = 1000 >> xtc_precision = 1000 >> xtc_grps = Protein >> nstlist = 5 >> energygrps = Protein SOL >> ns_type = grid >> rlist = 0.9 >> coulombtype = Reaction-Field >> epsilon_r = 78.0 >> rcoulomb = 1.4 >> rvdw = 1.4 >> Tcoupl = Berendsen >> tc-grps = Protein SOL >> ref_t = 300 300 >> tau_t = 0.1 0.1 >> Pcoupl = Berendsen >> tau_p = 1.0 >> compressibility = 4.6e-5 >> ref_p ; = 1.0 >> >> free_energy = yes >> init_lambda = 0.00 >> sc-alpha = 1.51 >> All the best, >> fancy >> >> > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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