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
