Hi David.
Ops, you are right. I missexplained, that is what I meant in the question.
Well, rewriting it to have the proper and correct question:
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means, so, that it
should not have any problem, and reduce "independently" the 1 - 4 LJ
potentials by a factor of 0.5, and 1 - 4 coulombic interations by a
factor of 0.8333, correct?
Tnaks a lot in advance,
Sincerally yours,
Jones
On 2/13/07, David van der Spoel <[EMAIL PROTECTED]> wrote:
Jones de Andrade wrote:
> Hi Erik.
>
> Well, I don't even use the [pairtypes] section in my files. Only use
> the [pairs] one, in the way explained before. This means, so, that it
> should not have any problem, and reduce "independently" the LJ
> potentials by a factor of 0.5, and coulombic interations by a factor
> of 0.8333, correct?
>
> Thanks a lot for all the help. And hope these "files structure"
> examples helps someone else in the future.
>
> Thanks a lot.
>
Of course this only works for the 1-4 interactions, not the normal LJ
and Coulomb interactions. Please see discussion in the manual, chapter 4.
--
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 gmx-users@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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
