Hi Thanks for your suggestion. For your comment, however, it is the method of calculating the coarse-grained potential using ibi procedure by espresso soft. I have obtained the coarse-grained potential (CG-CG.pot) calculated by gromacs with ibi procedure. I want to convert this potential to espresso format using csg_call convert_potential espresso. Anyway, thanks again for your reply.
2013/11/7 Chandan Choudhury <[email protected]> > > On Wed, Nov 6, 2013 at 9:32 PM, Sikandar Mashayak > <[email protected]>wrote: > >> Hi >> >> I am trying to reproduce the error, but when I run the same command >> 'csg_call --options table.xml --ia-type non-bonded --ia-name >> CG-CG convert_potential espresso CG-CG.pot tab', the command just get stuck >> and I am not getting any error or any kind of output. >> >> I am not sure why is csg_call getting stuck. >> > > Hi Sikandar, > > I second your observation. > This behavior is true for the 1.3-dev version. But if I try it on 1.2.3 it > executes. As I need to toggle between the two versions, this was never a > problem for for me. > > Chandan > >> >> Anyway, I guess, issue of property 'max' not found is due to incomplete >> information in table.xml. Try using the settings.xml given in ibi_esspresso >> tutorial instead of your table.xml. I hope that should work well. >> >> -- >> Sikandar >> >> >> On Wed, Nov 6, 2013 at 2:46 AM, Zhicheng <[email protected]> wrote: >> >>> Hi Christoph: >>> >>> Thanks for your reply. I use the 'csg_call --options table.xml --ia-type >>> non-bonded --ia-name CG-CG convert_potential espresso CG-CG.pot tab' to >>> convert the coarse-grained potential(CG-CG.pot) calculated by gromacs ibi >>> procedure to espresso format(tab). However, I get the following error >>> message: >>> >>> >>> csg_get_interaction_property: Could not get 'max' for interaction with name >>> 'CG-CG' >>> from table.xml and no default was found in >>> >>> >>> /home/adminuser/votca_ctp/share/votca/xml/csg_defaults.xml Details can be >>> found above . >>> >>> >>> 在 2013年11月6日星期三UTC+8上午12时47分44秒，Christoph Junghans写道： >>> >>>> 2013/11/5 郭志成 <[email protected]>: >>>> > Hi: >>>> > >>>> > I convert the csg potential files to the tab format (as read by >>>> espresso) >>>> > using table_to_tab.pl (csg_call convert_potential tab). >>>> > >>>> > However, it needed three parameters (table_to_tab.sh in_pot >>>> in_deriv_pot >>>> > outfile). >>>> > >>>> > The problem is that I can not understand the meaning of in_deriv_pot. >>>> How >>>> > can I obtain the in_deriv_pot? >>>> csg_call convert_potential tab is just the low level script, which >>>> need an extra file with the derivatives in it. >>>> >>>> csg_call convert_potential espresso >>>> should do what you want to do. >>>> >>>> > >>>> > I will be very appreciable for any suggestion. >>>> > >>>> > -- >>>> > 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/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. >>> For more options, visit https://groups.google.com/groups/opt_out. >>> >> >> -- >> 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/groups/opt_out. >> > > -- > You received this message because you are subscribed to a topic in the > Google Groups "votca" group. > To unsubscribe from this topic, visit > https://groups.google.com/d/topic/votca/ueau1mPHG_Q/unsubscribe. > To unsubscribe from this group and all its topics, 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/groups/opt_out. > -- 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/groups/opt_out.
