Dear,
I am trying to do CG simulation,so I need a table potential as manual says,
but it seem that it is too complicated for me to make a 7 columns table,I have
see some suggestion in the user-mails,but I am still not understanding them
clearly,what I have done as follows,I have transfered lJ-96 potential into
table potential directly,but the table only two columns are zeroes,they are the
first columns x,and the fourth columns g(x),that is the potential value of
LJ-96 according to x, I want someone to help me to check my works directly,
thanks in advance!
**********************
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 no 1.0 1.0
[ atomtypes ]
; type mass charge ptype c6 c12
C 6 0 A 1.00 0.0000
part of table:
0.36 0 0 0.65757 0 0 0
0.362 0 0 0.53518 0 0 0
0.364 0 0 0.42386 0 0 0
0.366 0 0 0.32271 0 0 0
0.368 0 0 0.23088 0 0 0
0.37 0 0 0.14758 0 0 0
0.372 0 0 0.07213 0 0 0
0.374 0 0 0.00385 0 0 0
0.376 0 0 -0.05783 0 0 0
0.378 0 0 -0.11347 0 0 0
0.38 0 0 -0.16358 0 0 0
Best
Jianguo
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