[gmx-users] Hydroxyapatite MD odd behavior

Ramon Garduno ramon at fis.unam.mx
Mon Aug 6 21:13:02 CEST 2012

On Mon, 06 Aug 2012 13:52:46 -0400, Justin Lemkul wrote

> Please provide all the necessary files, including topologies and 
> modified force field files.  I don't have time to make and double-
> check all of these files and it's better to use exactly the same 
> files you've been trying to use.

Dear Justin,

Thank you for your prompt response and willingness to help us...

Since we do not have problems with the protein-water system, we decided to
look closely to what happens with the slab during the NVT simulation. Thus, I
have placed in http://www.fis.unam.mx/~ramon/CursoDF/HAP/ for download all the
files we are using (at your request) to analyze the extrange behavior observed
on the tetrahedral phosphate ion.

Hopefuly your trained eyes can see what we can not...

Ramon Garduno
UNAM, Instituto de Ciencias Fisicas
Cuernavaca, Mexico

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