Sanghyun Park wrote:
Thank you David.
I believe virial is typically calculated in terms of pairwise
interparticle coordinates and forces (r_{ij} and f_{ij}). If that is
the case in gromacs, how is external force incorporated into
interparticle forces?
this is not how it's done in gromacs, see appendix of the manual. quite
the opposite it is computed as sum_i f_i r_i
therefore the electric field is taken into account.
Sanghyun
How is the external force included in virial?
Sanghyun Park wrote:
> Hi,
>
> When electric field is applied (using E_x, E_y, E_z in mdp), are the
> forces due to the field included in the virial calculation? I found
> some previous messages that seem to indicate that they are included,
but
> would like to double-check.
>
> Thank you,
> Sanghyun
>
> _______________________________________________
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
yes they are, but they should cancel for a neutral system.
--
David.
_______________________________________________
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
