Thanks! On 28 Dec 2012 03:23, "Christoph Junghans" <[email protected]> wrote:
> 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. > > -- 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.
