> Thank you for your suggestions. I followed your instruction and applied potential modifier during energy minimization. However, the problem still persists.
Please suggest what to do. > > On 9/26/14 5:34 AM, GAYATHRI S wrote: >> Hello everyone, >> >> I'm running a simulation with Verlet scheme (for GPU). >> I've used "cut-off" method for van der Waals interactions and PME for >> electrostatic interactions. For energy minimization, I used steepest >> descent, conjugate gradient and l-bfgs sequentially. However, when I >> come >> to BFGS minimization, I get the following warning: >> >> "Warning: For efficient BFGS minimization, use shift/switch/PME instead >> of >> cut-off" >> > > Did you use a suitable vdw-modifier? Perhaps some of the input checking > is > still out of whack, but if not, a suitable modifier should take care of > this. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA 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 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > 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.