Hi Denis, so if I were to implement the slab update like it suggests in your paper "Structure-based coarse-graining in liquid slabs"
Which script specifies the potential update? Surely I could edit the functional form of the update? Thanks, Dan. On Monday, 2 February 2015 11:23:05 UTC, Denis Andrienko wrote: > > Hi Dan, > > Here is an example of a study where an Inverse Monte Carlo method has been >> used to derive CG potentials for bilayers where the RDFs don't go to 1: >> http://onlinelibrary.wiley.com/doi/10.1002/jcc.23610/full >> > > This paper parametrizes CG potentials in BULK: "In each case, a uniform > solution of lipid and water molecules placed and oriented randomly was > taken as a starting geometry." and then uses the CG potentials to simulate > lipid bilayers. > > I would suggest you doing the same, since coarse-graining in a slab > geometry is less stable. You should only use it if CG potentials derived in > BULK are not good enough to reproduce bilayer properties. > > Denis > -- 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.
