Dear Christoph,
Thank you for your reply.
I have another question about min and max from force matching tutorial of
hexane.
<non-bonded>
<name>A-A</name>
<type1>A</type1>
<type2>A</type2>
<min>0</min>
<max>2.5</max>
<step>0.01</step>
What is the use of min & max in the above code?
<fmatch>
<min>0.34</min>
<max>1.0</max>
<step>0.02</step>
<out_step>0.01</out_step>
</fmatch>
As far as I understand the min and max in the above code are used for force
matching. And the values of this min and max we get from the distribution
file of the respective interactions such that we have appreciable
probabilities in this range.
Also, what is the use of the following command:
csg_call table linearop bond.pot bond.pot -1 0
Is it simply to multiply the obtained potential by -1, as force is the -ve
derivative of potential?
Thank you.
Sanjeet
On Thursday, February 2, 2023 at 8:41:58 AM UTC-5 Christoph Junghans wrote:
>
>
> On Wed, Feb 1, 2023, 18:48 Sanjeet Singh <[email protected]> wrote:
>
>> Hello Everyone,
>>
>> I am new to force matching. I want to use force matching for LAMMPS dump
>> file.
>>
>> I would like to know that do I need to have separate trajectory file
>> containing force data on each atom, or a single file containing both the
>> coordinates and trajectory information is sufficient for force matching.
>>
> You need a single trajectory file.
>
>
>> Sorry for my ignorance on the matter.
>>
>> Thank you,
>>
>> Sanjeet
>>
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