> Hi there, > > Is there any consensus on whether to use NVT or NPT runs for calculating > averaged NMR parameters in water at room temperature? I have seen some > papers which use NPT, others use NVT. > > Thanks you, > Igor
There should be no difference as far as the density is reproduced adequately in both ensembles. -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- 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
