On Monday, February 11, 2013 7:55:51 PM UTC+1, Christoph Junghans wrote: > > 0.) There is an AdResS bug in the gromacs 4.6, please make sure you > are using a version which includes: > <https://gerrit.gromacs.org/#/c/2120/> > > Oh dear. Thanks. This probably explains some crashes I had with mdrun on another test system.
> > > Section 5.7 of the manual explains these parameters, but in short we > do a spline fit thorough the density, for which you can specify it's > own gird. > Usually you want to have coarser grid (otherwise the fit is no fit) > and a bigger region to avoid artifact and the boundaries of the tf. > > My fault, I wasn't clear at all. What I'm unsure of is: when the manual says: "To specify in which region the thermodynamic force should be nonzero, the min and max properties are used.", how do I know that region? One should cover the hybrid part, plus some part inside and outside it? How does it scale? Same considerations apply for spherical and non-spherical shells? How does it play with pbc? (e.g. if my hybrid outer boundary is close to the box boundary) > Anyhow, the error message indicated that you are running a 1.3-dev > version, so you will need to use the 1.3-dev version of the tutorials > as well. > Duh, I totally forgot I compiled 1.3-dev between my first thermoforce toying around and now! Thanks a lot! Massimo > > $ ./build --dev csg-tutorials > or > $ hg clone https://code.google.com/p/votca.csg-tutorials/ > > should do that for you. > > > -- 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?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
