http://manual.gromacs.org/documentation/current/reference-manual/topologies/force-field-organization.html
FFs are located in the share/gromacs/top directory. If you have your own FF that isn't included in the distribution with GROMACS, you can either add it to that directory, or have the FF directory within the directory you run the simulation. Then you simply refer the links in your topology files to that location. Or are you asking how you can solvate your molecule within ethanol, so you have it located in an ethanol solution, then run the simulation? See http://manual.gromacs.org/documentation/current/onlinehelp/gmx-solvate.html Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. On Sat, 9 Feb 2019 at 05:30, Satya Ranjan Sahoo <satyasahoo...@gmail.com> wrote: > Sir, > Can anyone suggest how I can use ethanol force field to solvate and run MD > for my molecule. Please help. > > On Thu 31 Jan, 2019, 10:48 AM Satya Ranjan Sahoo <satyasahoo...@gmail.com > wrote: > > > Sir, > > I am a beginner to GROMACS. I was unable to understand how to create all > > the ions.mdp , md.mdp , mout.mdp , minim.mdp , newbox.mdp , npt.mdp , > > nvt.mdp , porse.itp , topol.top input files for molecular simulation of > my > > molecule. Please teach me how can I generate or create all the above > > mentioned input files for my molecule. > > > -- > 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.
