2012/12/27 ms <[email protected]>: > Hi, > > Next chapter on my AdResS/VOTCA saga... > > So. I prepared a molecule (with Gromacs) in explicit water to see if I can > run a hybrid simulation on it. I now want to transform the water from > explicit to hybrid, so that I can use it with AdResS. > > From the manual of Gromacs 4.6-beta1 , it seems that csg_map with option > --hybrid is what allows me to do that. However when I run (VOTCA 1.2.3 , > last downloaded December 12, 2012) : > > csg_map --trj mol_em4sol.gro --cg water.xml --top mol_em4sol.tpr --out > mol_em4sol_hybrid.gro --hybrid > > > the answer is: > > an error occurred: > error parsing command line: unknown option hybrid The hybrid option is only implemented in the 1.3(development) version of Votca. It can be build very easily using build.sh: <http://code.google.com/p/votca/wiki/Installing#Development_Version>
It is relatively safe to use the dev version as we are close to the release. Christoph > > So, I wonder > 1) Is there something wrong in the logic order I am considering? (preparing > explicit system, making water hybrid, make adress run) > > 2) What's with csg_map and --hybrid ? > > thanks! > Massimo > > -- > Massimo Sandal, Ph.D. > http://devicerandom.org > > -- > 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. > -- Christoph Junghans Web: http://www.compphys.de -- 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.
