[gmx-users] PME, epsilon_rf and dielectric constant calculation
ikass at uq.edu.au
Thu Mar 8 03:28:46 CET 2007
I read the manual few times looking for a clue. The only thing I could
understand it that epsilon_rf is not taking inti account if I don't use
Mark Abraham wrote:
>>I wish to calculate the dielectric constant of small molecules liquids.
>>In order to do so, I am simulating the system using PME, with epsilon_r
>> = 1.
>>I have few questions:
>>1. What is the meaning of epsilon_rf when I am using PME, if it
>>important, what it should be?
> Have you looked in section 7.3?
>>2. Whet is the best way to calculate the dielectric constant of the
>>simulation box, does g_dipole is enough or should I use g_dielectric also.
> I don't know.
> gmx-users mailing list gmx-users at gromacs.org
> 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
"Prediction is very difficult, especially about the future" - Niels Bohr
| Itamar Kass
| Postdoctoral Research Fellow
| Molecular Dynamics Group
| School of Molecular and Microbial Sciences (SMMS)
| Chemistry Building (#68)
| The University of Queensland
| St. Lucia Campus, Brisbane, QLD 4067
| Tel: +61 7 3346 9922
| Fax: +61 7 3365 3872
| email: ikass at uq.edu.au
Unless stated otherwise, this e-mail represents only the views of the
Sender and not the views of The University of Queensland
More information about the gromacs.org_gmx-users