[gmx-users] .itp file

[Anton Feenstra]

Tanos C. C. França wrote:
> -Boundary_(ID_IcdbMQDX90xhLRXjdH79qw)--
>  
> --__--__--
>  
> Message: 4
> Date: Mon, 24 Mar 2003 08:10:49 +0100
> From: Christoph Freudenberger
> <christoph.freudenberger at chemie.uni-ulm.de>
> Organization: University of Ulm
>  
>       Dear Christoph,
>  
> “If not, do you have the .itp-file already?”
>  
> That´s the problem !!!!!!!! I am starting from the point zero. I do not
> have neither an equilibrated CHCl3 box nor the .itp file. How do I do
> obtain them ???????

Isn't CHCl3 in the Gromos forcefield? And possibly also in OPLS.
Otherwise use prodrg, and choose & optimize appropriate parameters.

Build one CHCl3 group, minimize it in vacuum, use genconf to
'multiply', scale it back to approximate right density with
editconf, minimize again, and run NPT simulation to equilibrate.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|