Dear Justin,
Thank you so much for your help! Best wishes Fugui At 2013-07-28 03:52:47,"Justin Lemkul" <jalem...@vt.edu> wrote: > > >On 7/27/13 11:48 AM, xiao wrote: >> Dear Gromacs users, >> >> I am developing the force field parameters of an organic molecule. I need to >> calculate the MM energy of the molecule in a fixed conformation. For >> example, in order to get the force constant of a bond, i need to calculate >> the energy of the bond in different distance by using MM method and the QM >> method. Firstly, i plan to scan the bond of interest up to 0.1 angstrom from >> the equilibrium value at a step size of 0.005 angstrom while optimizing the >> structure at each step by using QM method. Secondly, i calculate the >> potential energy of each structure obtained in the previous QM optimizaiton >> step. Thirdly, i will calculate the energy difference between QM and MM >> calculation, and finally fit the force constant of the bond using the energy >> difference between QM and MM energy. My question is that how i calculate >> the potential energy of each structure obtained in QM step? I think i can >> get an potential energy in energy minization step by using grompp method, >> but i am not sure whe ! > the >> r it is the energy i needed. Any advice is appreciated. >> > >http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy > >-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 > >jalem...@outerbanks.umaryland.edu | (410) 706-7441 > >================================================== >-- >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/Support/Mailing_Lists/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/Support/Mailing_Lists -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
