[gmx-users] non-bonded parameters

nk yx nkyx at hotmail.com
Thu Nov 17 08:40:11 CET 2005

hi all,
    I am confused about the calculation of non-bonded LJ parameters in the 
ffG43a1nb.itp. According to the manual, the combination rule of C6 and C12 
However,in the ffG43a1nb.itp file, the values seem not to be in agreement 
with the rule. For example,
O  C6=0.0022619536 C12=7.4149321e-07
OM C6=0.0022619536 C12=7.4149321e-07
OA C6=0.0022619536 C12=1.505529e-06

According to the rule, 
O OA   C6=0.0022619536 
       C12=(7.4149321e-07 * 1.505529e-06)^0.5 = 1.0565697e-06 
but the value is 1.380375e-06 in the ffG43a1nb.itp.
In addition, C12 value between O and OM, and tween O and OA should be the 
same, but in the file, C12 is 1.38380375e-06 and 2.258907e-06,respectively.
Could anybody tell me why? Thanks in advance.


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