zhangjianguo2002 wrote:
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!
You need to read section 6.7 thoroughly, particularly the last few
sentences of 6.7.2. Columns of zeroes aren't accepted for some reason.
Another way to generate template table files is with mdrun -debug on a
suitably similar system.
Mark
**********************
[ 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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