[gmx-users] Thank you, Erik and another question!

[PeiQuan Chen]

Dear Erik：
  Thank you for your kindly help!
  Following your instruction and carefully reading the user manual,
I have successfully creat the topology file for the molecule. And 
the result of the computation seems to be reasonable!
   Thank you very much!
   
   Now I have another question to ask you:
   Recently I want to make a equilibriumed box(3.25878nm 3.25878nm 
3.25878nm) contianing 216 CCl4 molecules.The density of the box is 
appoximatyl equal to the experimental data.
   First,I build the box use genbox program,and do an energy 
miniziation on the box.
   Second,I want to get the NVT and NPT ensemble molecular dynamics
simulation to obtain the equilibriumed box.But I have  some trouble
in define the compressibility. From the user manual,I know the value
for water is 4.5e-5(1atm 300K). But the value of the CCl4 isn't 
listed in the manual. I want to ask how to define the value of CCl4
(1atom 300K).

Sincerely yours
---- 
PeiQuan Chen
________________________________________________________________________
PeiQuan Chen 	Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223506728		Mobile Phone: (+86)13920675030
gromacs at 163.com	
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