Hmm, don't see any clean way how to do this with the current implementation. One might be able to subtract the known parts (which can be calculated using rerun) using --force-trj and setting the interval only to the unknown region. However this might lead to kinks due to interpolation effects at the crossing.
The clean way would require extending the code. 2011/3/15 Sikandar Mashayak <[email protected]>: > Hey > I am thinking of a problem where I have some physical understanding or > constraint for CG-CG potential that I want to parameterize. So that, I know > say from 0-r1 what is CG-CG potential values and want to determine values > from r1-rcut. > Is there any way I can set up such Force Matching calculations in Votca? > thanks > sikandar > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
