Hi all, Finally I've managed to use votca in combination with lammps and the results are quite impressive. The only problem I could not solve is the pressure correction. My naive approach is to equilibrate my parametrized coarse grained polymer and then apply my target pressure for some steps. The final configuration is then used again as input in ibi. This way I was able to get quite close to the All-Atom-forcefield density. However, I guess the pressure-correction-algorithm does a better job.
Thats why i'm thinking about implementing the simple pressure correction algorithm in conjunction with lammps as simulator. >From the documentation of votca it is not 100% clear how it works though. What's the actual Input, the pressure correction needs? As far as i get it, its just the average pressure of the latest md-run, right? SO all I need is calculate the average pressure during my md-runs and the rdf,right? Which script-files do i have to edit (is it only postupd_pressure.sh) ? Thanks for any advice, regards, frank. -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
