Hello, I have a few questions about getting potential tables from force-matching and finally converting it to table.xvg format using table.xml.
1) The example table.xml in the votca manual (Chapter 4) has the details of the required table.xvg file within the <inverse>....</inverse> block. If I am not mistaken, that is used for boltzmann inversion. I tried writing the same table information under <fmatch> . . . </fmatch> block but it does not work. So, even when I am using force-matching, can I have an <inverse> . . .</inverse> block under each interaction specifying the details of the table.xvg file? 2) The manual says using the "convert_potential gromacs" tag with csg_call will automatically resample the potential from 0, extrapolate to the end of the table on the right and extrapolate the potential on left for 0 distance. Does that mean, we can skip the resampling and extrapolation step prior to the csg_call step ? I would like to mention that when I had my potential tables starting from non-zero value and tried to use csg_call, I got an error saying that the potential table should start from 0. Thanks. M. Chakraborty -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
