Dear Jinyao,
If you are talking about making the ring rigid and side group rigid, I
would suggest adding a bunch of improper dihedrals to keep the
molecule rigid. I found without adding the improper dihedrals that
molecules that I would expect to be rigid were uncharacteristically
conformationally flexible. I hope that helps.
Best wishes,
Art Roberts
University of Washington
On Nov 11, 2008, at 7:25 PM, Jinyao Wang wrote:
gmx-users,
I am goning to carry out a rigid system system simulation for
Benzaldehyde. Atom charges,Bonds and Angles come from Gaussion03
computation. LJ interaction parameters come from oplsaa forcefield.
I don't know how to deal with rigid molecules in gromacs. So I
couldnot know how to write the .top file for the rigid Benzaldehyde.
If you could give me some suggest, It is appreciated.
Jinyao Wang
[EMAIL PROTECTED]
2008-11-12
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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 [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 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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php