[gmx-users] shift function for vdwtype and density
ysong30 at asu.edu
Tue May 19 01:04:53 CEST 2009
Thanks for your answer. I have to use the same mdp file for both water and
another polymer molecules in my system, right? Then if the shift function
works well for the polymer, I can not get the best result for TIP5P? The
density of TIP5P is different from the literature value of 982. Thanks!
On Mon, May 18, 2009 at 3:33 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> Yanmei Song wrote:
>> Dear All:
>> I found when I changed the vdwtype from cut-off to shift, the density of
>> the system decrease significantly.All the other setting in the mdp file
>> remain unchanged. For example the density of TIP5P water drops to 962. Does
>> it mean I can not use the shift for vdwtype?
> Maybe not. Check out the paper in which TIP5P was parameterized. The
> greater the extent to which your .mdp conditions differ from those
> conditions, the greater the likelihood that the parameterization is no
> longer valid.
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Department of Chemical Engineering
Arizona State University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users