On 5/5/12 9:39 AM, Marcelo Lopez wrote:
Hi, all, I'm still confused about how to set up 1-4 interaction tables
for tabulated non-bonding potentials when using the -tablep option in
mdrun.
The specific question is:
How must I specify the 1-4 interaction in those tables? How many
columns and with what?
My primary goal is to set all the 1-4 interactions equal to zero. I
have some 1-4 pairs that aren't involved in dihedrals, that means that
setting up
nrexcl = 3
and
gen-pairs = no
isn't enough
Please, someone help me to understand. If you don't have the time,
just copy/paste a table.
Thank you very much.
I'm not sure you even need tables. Wouldn't the following do what you want?
[ pairs ]
x y 1 0.0 0.0
Explicitly setting zeroes for C6 and C12 should override anything in [pairtypes]
for a given pair of atoms (replacing x and y with actual numbers), I believe.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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