[ADF-LIST] reaxff simulation

Fedor Goumans goumans at scm.com
Wed Sep 20 09:45:48 CEST 2017

Dear Praveen,

The current ReaxFF implementation is very sensitive to the formatting of 
the force field file, for historical reasons from Prof. van Duin's 
original standalone ReaxFF code.
We ship a python script that can help you with checking the format of 
your file. You can find it in your ADFHOME in the scripting directory. 
It is called checkreaxffforcefield.py
Use $ADFBIN/startphyton to use the python stack we ship.

It is advisable to use this script it whenever you save or modify your 
own force field. See also the advanced ReaxFF workshop materials on 
https://www.scm.com/adf-modeling-suite/adf-hands-on-workshops/advanced-2-day-reaxff-workshop/

Best wishes,
Fedor

On 9/20/2017 8:59 AM, Praveen Kumar wrote:
> Hi,
>
> I want to simulate water model using Reaxff. I have all the forcefield 
> parameter. But if  I am including these parameters as mentioned in SCM 
> included forcefield *"So if you have the force field information from 
> somewhere else you can just use it (save it in a text file, and select 
> it in ADFinput via the Other... option)." *I am getting the following 
> error.
>
> Error reading forcefield file
> ERROR DETECTED
>
>
> Please help me to sort out this problem.
>
> Regards
> PRAVEEN KUMAR
> Research scholar
> INDIAN INSTITUTE OF SCIENCE
> EDUCATION AND RESEARCH PUNE, INDIA
>
>
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-- 
Dr. T. P. M. (Fedor) Goumans
Business Developer
Software for Chemistry & Materials
Vrije Universiteit, FEW, Theoretical Chemistry
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