On 28 January 2015 at 22:59, Christoph Junghans <[email protected]> wrote:
> 2015-01-28 10:32 GMT-07:00 Jakub Krajniak <[email protected]>: > > Hi, > > > > Am I right that calculating thermoforce can only be done with GROMACS > > engine? > > > > I tried to simply say <program>espressopp</program> but immediately I > get an > > error > > with statement of missing grompp.mdp file. Are there some significant > reason > > to not use > > other md engine (like Espresso++) ? > No, there is no significant reason. Basically at the time when we > implemented the thermoforce iteration, Espresso++ didn't supported it. > > As a beginning I added the > cg.inverse.tf.adress_{type,reference_coords} xml option: > < > https://code.google.com/p/votca/source/detail?r=955dc925523da92c7439245b75b0f832635cbc3e&repo=csg > > > > However, there is still a bit of code missing because I am not sure > how the thermoforce potential file looks for Espresso++. > > Thanks for providing those changes. The table is with 3 columns (r, U(r), F(r)) I suppose that potential_to_generic.sh can handle that conversion. Best, Jakub > Christoph > > > > > > > Best, > > Jakub > > > > -- > > 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. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > 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. > -- 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.
