[gmx-users] Particle type 'B' in topology file?
cahit.dalgicdir at gmail.com
Wed Mar 2 14:11:12 CET 2011
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?
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
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