abelius wrote:
Thank you for your reply,
I was just struggling to get the ffxxxbon.rtp syntax right since I only
have atom distances to create the bonds.
So can anyone tell me what the correct syntax is for these defines in
the ffxxxbon.rtp file?
#define <name> <distance in nm?> <?>
? = force constant
Furthermore where and how can I add the angle information?
Angles are defined similarly
#define <name> <equilibrium angle> <force constant>
-Justin
Thanks,
Abel
Gerrit Groenhof wrote:
You can use #define's
Like
[ bonds ]
C1 C2 e_c1c2
Then in the ffxxxbon.rtp
you define these things explicitly
#define e_c1c2 0.15 123445
Gerrit
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.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
