Hi everyone .... I want to ask a question ... Like If I have Metal parameters i.e non-bonded parameters ...and I want to define its interactions with others .... for example a water molecule .....having O and H non-bonded parameters ... Can I define their interaction by following combination rules for particular force field ...Or Some thing more than that needed to be done to define their interaction in non-bonded file !!!!!!!
Thanks and Regards Lovika On Mon, Jun 22, 2015 at 6:16 PM, Lovika Moudgil <lovikamoud...@gmail.com> wrote: > Thanks Justin .... > > > Regrads > Lovika > > On Mon, Jun 22, 2015 at 6:11 PM, Justin Lemkul <jalem...@vt.edu> wrote: > >> >> >> On 6/22/15 7:55 AM, Lovika Moudgil wrote: >> >>> Hi everyone .... >>> >>> Can anybody tell from where I will get this tip3p.gro file .......I have >>> tip4p.gro and tip5p.gro ...but not tip3p.gro !!!! >>> Error is :: >>> >>> *Library file tip3p.gro not found in current dir nor in default >>> directories.(You can set the directories to search with the GMXLIB path >>> variable)* >>> >>> I am not being able to find this gro file ..... >>> >>> >> Use spc216.gro. Both are 3-point water models; there's no reason for >> redundancy. >> >> >> -Justin >> >> -- >> ================================================== >> >> Justin A. Lemkul, Ph.D. >> Ruth L. Kirschstein NRSA Postdoctoral Fellow >> >> Department of Pharmaceutical Sciences >> School of Pharmacy >> Health Sciences Facility II, Room 629 >> 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.