[ADF-LIST] reaxff simulation

Praveen Kumar pravink068 at gmail.com
Wed Sep 20 09:53:27 CEST 2017

Dear Fedor,

Thanks a lot.

Regards,
Praveen

On Wed, Sep 20, 2017 at 1:15 PM, Fedor Goumans <goumans at scm.com> wrote:

> 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
>
>
> _______________________________________________
> ADFlist mailing listADFlist at scm.comhttps://lists.scm.com/mailman/listinfo/adflist
>
>
> --
> Dr. T. P. M. (Fedor) Goumans
> Business Developer
> Software for Chemistry & Materials
> Vrije Universiteit, FEW, Theoretical Chemistry
> De Boelelaan 1083
> 1081 HV Amsterdam, The Netherlands
> T +31 20 598 7625https://www.scm.comhttps://twitter.com/SCM_Amsterdamhttps://www.linkedin.com/company/software-for-chemistry-&-materials
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist
>
>


-- 
PRAVEEN KUMAR
Research scholar
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20170920/607dae48/attachment-0001.html>


More information about the ADFlist mailing list