thank you so much Mr.justin Sent from Yahoo Mail on Android On Sun, Mar 15, 2020 at 3:38, Justin Lemkul<jalem...@vt.edu> wrote:
On 3/14/20 8:05 PM, Afsane Farhadi wrote: > what do I have to do for solving this mater? I want to use a opls as > forcefield. how can I find that forcefield for methyldiethanolamine? http://zarbi.chem.yale.edu/ligpargen/ -Justin > Sent from Yahoo Mail on Android > > On Sun, Mar 15, 2020 at 3:29, Justin Lemkul<jalem...@vt.edu> wrote: > > On 3/14/20 7:15 PM, Afsane Farhadi wrote: >> I generate a box of 100 molecules of methyldiethanolamine with >> insert-molecules command .I downloaded its itp file from ATB server. I think >> that forcefield is gromos . after an energy minimization the potential >> energy is positive. the mdp file is attached. > The mailing list does not accept attachments. > > ATB does produce GROMOS-compatible force fields, but it is always up to > the user to determine if the parameters are suitable. A positive > potential energy means that the intermolecular interactions are weak > compared to the intramolecular (bonded) interactions. You can use gmx > energy or look in the .log file to see the various contributions to the > total potential energy. > > -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. -- 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.
