2013/3/19 Chandan Choudhury <[email protected]>: > Dear votca users, > > I am trying to use pressure correction for the system with 5 different > beads. > > Do I need to add the pressure tag for each non-bonded interactions. Is there > a way by which I can define it for all the interaction property. Yes, you will have to do it 10 times. You could change the csg_defaults.xml file if it really annoys you, but that is not recommended.
We didn't put it into one global block due to the fact that one would actually fit to the partial pressure generated by each interaction. However nobody was brave enough to implement this calculation into Gromacs and hence you will have to regulate the contributions to the pressure by the interaction's correction pre-factors. > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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?hl=en. > For more options, visit https://groups.google.com/groups/opt_out. > > -- 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?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
