2015-12-15 9:48 GMT-07:00 Christoph Junghans <[email protected]>: > 2015-12-14 20:18 GMT-07:00 Pallavi Banerjee > <[email protected]>: >> Hi Christoph, >> >> This option is used each time I need to make a topology file for the CG >> runs. I would think creating exclusions using csg_boltzmann should be >> equivalent to using number of exclusions as 3 in the CG topology file. This >> should take care of excluding atoms connected by bonds, angles and >> dihedrals. Isn't it so? > Well, if you want to do something regular like that, just write a little > script. > >> >> Also, I need to use VOTCA 1.3 because I am performing IBI on both bonded and >> non-bonded inter actions. > Let me clarify, use csg_boltzmann from VOTCA 1.2.4 and the other tools from > 1.3. csg_boltzmann --excl is back in business: <https://github.com/votca/csg/commit/fd9d20d9bacedc34f8d5ff0673aa2f15aca7ae6d>
Christoph > >> >> -Pallavi Banerjee >> >> >> On Monday, December 14, 2015 at 10:36:31 AM UTC+5:30, Pallavi Banerjee >> wrote: >>> >>> Hello, >>> >>> When I try to generate an exclusions list with the following (attached) >>> mapping file, I get run into the following error: >>> >>> The command I use is: >>> >>> csg_boltzmann --top nvt_prod.tpr --cg PAM_map.xml --excl exclusions.txt >>> >>> CsgBoltzmann::CreateExclusionList not implemented >>> >>> The same mapping file works when I do other operations, like creating >>> histograms for interactions. >>> >>> Any help is much appreciated! >>> >>> Thanks. >>> >>> -Pallavi Banerjee >> >> -- >> 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 https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
