[gmx-users] Re:Question about CCl4 box!

[³ÂÅæÈ«]

Dear David: 
   Thank you for you kindly help.
> > ;No constraints
> > constraints		 = none
> > constraint_algorithm	 = shake
> > shake_tor                = 0.0001
> 
> > rlist        = 0.8
> > rcoulomb     = 1.4
> > rvdw         = 1.4
> 
> 
> This looks OK if you really don't want constraints, otherwise you would
> have to specify 
> constraints = all-bonds
  Maybe I haven't make clear of my problem!
  I have fixed the CCl4 molecules by using constraints section in my ccl4.itp file to fixed my molecules.
  The following is my ccl4.itp:(The parameters is adapt form OPLS-AA force field).

[ atomtypes ]
;type    mass    charge   ptype          sigma      epsilon
CCL4     12.01100   0.248       A    3.80000e-01  2.09340e-01
CLCL4    35.45300  -0.062       A    3.47000e-01  1.11369e+00

[ moleculetype ]
; name  nrexcl
CCl4	  3

[ atoms ]
;   nr   type   resnr  residu  atom    cgnr    charge
    1  CCL4      1      CCl4    CT1     1        0.248
    2  CLCL4     1	   CCl4	Cl2     1       -0.062
    3  CLCL4     1	   CCl4	Cl3     1       -0.062
    4  CLCL4     1	   CCl4	Cl4     1       -0.062
    5  CLCL4     1      CCl4    Cl5     1       -0.062 
    
[ constraints ]
;  ai    aj funct        b0       
    1     2     1     0.17690
    1     3     1     0.17690
    1     4     1     0.17690
    1     5     1     0.17690
    2     3     1     0.2888765
    2     4     1     0.2888765
    2     5     1     0.2888765
    3     4     1     0.2888765
    3     5     1     0.2888765
    4     5     1     0.2888765 

 
> What's the problem?
  My question is:
  why I use to the tau_p=5.0 or>5.0 ,the simulation can run smoothly.But when I change the value to 2 or 1, the simulation will carsh after generates a series step* files.?
  Can I use the lincs other than shake for the simulation?

> By the way, please send further questions to the gmx-users list.
  I have already seen the e-mail to the gmx-users list simultaneously.
  

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