Dear David, Thank you so much for the reply. I used the pme, cutoff for rvdw =1.4, rlist=rcoulomb=0.9, so that is not supposed to give me the same rotational relaxation time for SPC/E as 3.8ps in your paper?
Best Tanping --- David van der Spoel <[EMAIL PROTECTED]> wrote: > Tanping Li wrote: > > Dear all, > > > > I simulated a box of pure water usin NPT. I use > gmx96 > > force field and standard mdp file for the gmx96 > force > > field. The time scale of dipole correlation > function > > is 2.8ps, which is different from David's result > 3.8ps > > in the JCP paper. Is this 3.8ps sensitive to the > mdp > > file or the force field? I just wonder if there is > a > > bug in my program. I tried a lot, but still can't > get > > 3.8ps. Really appretiate your idea, I have > struggled > > for this for a long time. > > You need to use *exactly* the same parameters to > reproduce it, in > particular cutoffs and reaction field, dispersion > correction and so on. > > > > > > > Yours > > Tanping > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the > list. Use the > > www interface or send it to > [EMAIL PROTECTED] > > Can't post? Read > http://www.gromacs.org/mailing_lists/users.php > > > -- > David. > ________________________________________________________________________ > David van der Spoel, PhD, Assoc. Prof., Molecular > Biophysics group, > Dept. of Cell and Molecular Biology, Uppsala > University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: 46 18 471 4205 fax: 46 18 511 755 > [EMAIL PROTECTED] [EMAIL PROTECTED] > http://folding.bmc.uu.se > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the > list. Use the > www interface or send it to > [EMAIL PROTECTED] > Can't post? Read > http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
