[ADF-LIST] reaxff simulation

Praveen Kumar pravink068 at gmail.com
Wed Sep 20 10:35:56 CEST 2017

Dear Fedor,

I checked all the things as you mentioned in your previous e-mail. But, I
am getting the same error.


When I ran the python script by using this command* "startpython
checkreaxffforcefield.py H.ff"*
Then I got this:



















*ForceField file: H.ffngenparams: 39natoms: 3atoms: H O Xdummyatoms:
Xnbonds: 3defined bonds: H-H O-O H-Omissing bonds: noffdiags: 1defined
offdiags: H-Omissing offdiags: nangles: 6defined angles: H-H-H O-O-O H-O-O
H-O-H O-H-O H-H-Omissing angles: ndihedrals: 6defined dihedrals: H-O-O-H
H-O-O-O O-O-O-O *-H-H-* *-H-O-* *-O-O-*missing dihedrals: nhbonds: 1defined
hbonds: O-H-Omissing hbonds: H-H-H H-H-O*

and when I am running my calculation, then I am getting an error:


*Error reading forcefield fileERROR DETECTED*

These parameters are taken from one of the previous study named as
"*Second-Generation
ReaxFF Water Force Field: Improvements in the Description of Water Density
and OH-Anion Diffusion*".

I am using the trial version of ADF (is error coming due to that reason?).


Any suggestion will be helpful.



Regards,
Praveen






On Wed, Sep 20, 2017 at 1:23 PM, Praveen Kumar <pravink068 at gmail.com> wrote:

> 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-workshop
>> s/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
>>
>>
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>>
>>
>
>
> --
> PRAVEEN KUMAR
> Research scholar
> INDIAN INSTITUTE OF SCIENCE
> EDUCATION AND RESEARCH PUNE
>



-- 
PRAVEEN KUMAR
Research scholar
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE
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