The overall charge for an entire molecule has to be an integer value, anything other than that is physically impossible. So you have to fix your charges so that is the case, and you must have done something wrong where you pull/calculated the charges.
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 Tue, 11 Dec 2018 at 05:05, banijamali_fs <banijamali...@ut.ac.ir> wrote: > Hi there, > > I'm working on MOFs ( metal organic frameworks) with gromacs, before > starting the simulation, I should introduce my molecule in > aminoacids.rtp file, that I did it, my problem is I have 4 repetitive > structures (Ligands) and 2 metals, the whole charge of molecule is zero > but every one of ligands has -1 charge and the two metals, every one of > them has +2 charge, with this explanation, when I want to define one of > repetitive ligands in aminoacids.rtp file, it should be -1 to get proper > results, but from DFT calculations, when I put the partial charges of > every one of atoms, the sum is not -1, at the end I want to know that, > first, is it problem? I mean in the other steps of simulation, I get > error? or it's not a problem, or if anybody knows that what should I do, > please guide me with this problem. > -- > 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.