[gmx-users] itp file with all hydrogens

Itamar Kass ikass at cc.huji.ac.il
Sun Jun 26 13:40:12 CEST 2005

   Shalom Rotem, you can add the hydrogen manually, based on the  
parameters of the OPLS.  I know this is a bit work, but this is not  
to big molecule.

On Jun 26, 2005, at 1:01 PM, Rotem Sertchook wrote:

> Hello,
> I'm a beginner in the world of gromacs, looking for classic md  
> simulation of protein with NADP+ cofactor with the OPLS ff. I tried  
> to use the PRODRG however, the results here is only with polar  
> hydrogen atoms. Is there is any simple way to create an itp file  
> with all hydrogens?
> (I need all hydrogens for further working with Gaussian onium)
> Thanks
> Rotem Sertchook
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| Itamar Kass
| The Alexander Silberman
| Institute of Life Sciences
| Department of Biological Chemistry
| The Hebrew University, Givat-Ram
| Jerusalem, 91904, Israel
| Tel: +972-(0)2-6585194
| Fax: +972-(0)2-6584329
| Email: ikass at cc.huji.ac.il
| Net: http://www.ls.huji.ac.il/~membranelab/itamar/itamar_homepage.html

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