On Fri, Feb 3, 2023 at 12:47 PM Sanjeet Singh <[email protected]> wrote: > > 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? This min/max/step are not used in force matching, we just left them there, so you could use the same file for csg_stat to calculate distributions. > > <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. Correct!
> > 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? Correct. > > 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 >>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> You received this message because you are subscribed to the Google Groups >>> "votca" group. >>> To unsubscribe from this group and stop receiving emails from it, send an >>> email to [email protected]. >>> To view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/d44b7ec0-bd75-4c85-8058-beb33e508a98n%40googlegroups.com. > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/cf5a44a1-1de2-409c-9aa7-86d81b46d84an%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e58Q%3DjB%3DujWT4_7Qu3cJM5TNxhSF1aVutAdk6Egy6%3D6Yw%40mail.gmail.com.
