[gmx-users] Lennard-Jones 9-6 potential problems

zhangjianguo2002 zhangjianguo2002 at 126.com
Tue May 26 09:06:10 CEST 2009

Hi everyone!
  Have anyone used the Lennard-Jones 9-6 potential for  coarse-grained models? when I use it, I get a very different result from  that is got from the same Lennard-Jones 9-6 potential  formed a potential table,the latter's results are comparable to the experiments. when I use LJ-9-6 potential,the ITP file  is as following:
  [ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
   1             1               no              1.0     1.0     9

[ atomtypes ]
;   name  bond_type    mass    charge   ptype          sigma      epsilon
 opls_001   Cx  6      78.0190    0            A    0.505        2.95;

 [ moleculetype ]
; Name nrexcl
Phenyl      1
[ atoms ]
;   nr      type  resnr resid  atom  cgnr   charge     mass 
     1     opls_001     1  Phenyl     C1     1    0.000  78.0190  

 other files ,such as mdp file and top file ,are all the same as normal LJ-12-6 potential, are these correct if I want to use LJ-9-6 potential? Do I still need to change something? Thanks very much for your kindness!

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