abelius wrote:
But How can I determine this constant? (I guess using the one of normal
TRP would make no sense)
I would suggest reading the primary literature for your force field of interest.
How did the original authors assign these parameters? Usually bonded
information comes from experimental data (spectroscopy, etc.)
-Justin
Thanks,
Abel
Justin A. Lemkul wrote:
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
========================================
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