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. > > -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 -- 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.
