zhang wrote:
Dear users,
I use the Cationic Dummy Atom methods by Pang to simulate a protein
containing Zn2+. How to get the parameters in [ virtual_sites? ]
section? I use the model 4fd.
In the following example, how to get the value of parameters a, b
and d?
[ virtual sites4 ]
; Site from funct a b d
5 1 2 3 4 1 0.33333 0.33333 -0.105
Thanks in advance!
Have you read the manual section on virtual sites, and consulted the
part of manual chapter 5 to see how this part might work?
Mark
_______________________________________________
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
