Concur. I just used this approach to equilibrate a box of water/acetonitrile. If your box shrinks too much, you can probably use editconf and genbox to replicate the equilibrated box into a larger box of arbitrary size and shape.
MZ On Thu, Oct 6, 2011 at 4:36 PM, Dallas Warren <dallas.war...@monash.edu> wrote: > Ravi, not entirely sure what you are actually doing / aiming to do, but > another option is to run the system NPT, which means the box size will scale > to give the correct pressure / density, then you take that and run your NVT > run. But that means you will end up with possibly a substantially smaller > box, which may be an issue. But, closer you are to the correct starting > point when you build the box the better. > > Catch ya, > > Dr. Dallas Warren > Medicinal Chemistry and Drug Action > Monash Institute of Pharmaceutical Sciences, Monash University > 381 Royal Parade, Parkville VIC 3010 > dallas.war...@monash.edu > +61 3 9903 9304 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble a > nail. > -- 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
