cdalgicdir wrote:
Hi all,
I have performed a simulation where for an atomtype, I accidentally put
'B' instead of 'A' which stands for 'atom'. The manual doesn't mention
any 'B''s for particle type, (it mentions A,S,V and D). I have then
corrected this (replaced B with A) and obtained a totally different
configuration. I now wonder what have I used as particle type for the
particle I have defined as type 'B'?
What does "B" as particle type stand for?
Some sort of bonded type, per toppush.c and atoms.h, but it's not exactly clear
what this type is. In any case, you shouldn't be using it if atomtype Y is
indeed an atom. You'll get unexpected results.
-Justin
Atomtypes section of my topology file:
[ atomtypes ]
;name mass charge ptype V(c6) W(c12)
X 1 0.000 A 1.0 1.0
Y 1 0.000 B 1.0 1.0
Thanks,
Cahit
--
========================================
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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