- the min/max/step values for force matching i get from the distribution functions, that it samples a valid interval, and the number of bins is not too high, otherwise might become slow - the table_a1*.xvg are usually generated using csg_boltzmann, there is a section in the manual. You can convert the votca potential files to gromacs using csg_call. I have to lookup the correct command, but christoph might answer on googlrgroups. - renaming te distribution function and use it as target is the proper way to do - you can make a few optimizations in the grompp, e.g. if you don't have charge in the cg model, use cut-off as estatic method. this will disable the fft from pme.
Best, Victor > Dear Victor, > > Firstly, thanks a lot, your suggestions were on the mark. > > At first, I ran the following command: > csg_stat --top topol.tpr --trj traj.trr --cg hexane.xml --nt 3 --options > fmatch.xml > and then renamed the files from *.dist.new to *.dist.tgt to use together > with the settings file. Is this the correct way to things? > > How are the following files meant to be created: table.xvg table_a1.xvg > table_b1.xvg > Where does one get the numbers in the settings.xml and fmatch.xml? I have > simply used numbers from VOTCA tutorials? > It appears that I can still use the same grommp file as the one I used for > atomistic simulations, is this so? > > Kind regards, > Tinashe -- 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.
