thanks victor, I will see how subtracting known parts and setting interval to the unknown range will work out.. i guess good starting point would be check this out with simple 12-6 LJ case...
--- sikandar On Wed, Mar 23, 2011 at 6:13 PM, Victor Ruehle <[email protected]> wrote: > 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. > > -- 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.
