[gmx-users] .itp file

[Tanos C. C. França]

-Boundary_(ID_IcdbMQDX90xhLRXjdH79qw)--
 
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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 ???????
Thank you very much for your attention.
Best regards
Tanos C. C. Franca
IME – Rio de Janeiro – RJ
Brazil
 
 
 
 
 
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] CHCl3 (My problem)
Reply-To: gmx-users at gromacs.org
 
Tanos C. C. Fran=E7a wrote:
>       My problem is that I need to perform some ps of MD at 300 K of a

> =
 
> drug solvated in CHCl3 to compare the results to experimental ones=20 
> obtained from a NMR experiment. But I do not know yet, how to use 
> genbo=
x=20
> to build a box of CHCl3 instead of a water box.
 
Do you have an equilib. chloroform box already?
Then it's just:
genbox -cp protein_or_whatever.gro -cs chcl3_box.gro
 
If not, do you have the .itp-file already?
--=20
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
 

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