2015-01-29 5:40 GMT-07:00 Jakub Krajniak <[email protected]>: > > 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. Ok, I guess then you just need to remove a couple of die errors message in potential_to_generic.sh and table_to_tab.pl to make it work. I have no way of testing it over here, but if you provide with a test case or even better a simple tutorial for csg-tutorial, I am happy to enable that feature.
Christoph > > 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. -- 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.
