[gmx-users] table.xvg problem

zhangjianguo2002 zhangjianguo2002 at 126.com
Wed Aug 19 05:00:39 CEST 2009


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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090819/669e50cb/attachment.html>


More information about the gromacs.org_gmx-users mailing list