2013/6/28 Zhicheng <[email protected]>: > Dear all: > > The "hist" ("tab") command within csg_boltzmann tools to generate the > distribution function (tabulated potential), after post-processing, can be > used to derive bonded interaction ( e.g *.dist.tgt table_a1.tab table_b1.tab > in csg-tutorials/propane/ibi_espresso). However, the tabulated potential > required by non-bonded interaction can't obtain using this method. > Therefore, I want to know how to generate the tabulated potential for > non-bonded interaction ( such as table_CG_CG.tab in > csg-tutorials/methanol/ibi_espresso/generate_esp_from_gro). I will be > appreciative if anyone can help me! I think you mixing up two thing here.
1.) csg_inverse will generate table_CG_CG.tab during IBI procedure for you, the initial potential is calculated out of the rdf (rdf_methanol.xvg). So for IBI there is no initial table_CG_CG.tab needed. 2.) The files in generate_esp_from_gro are converts from gromacs input to espresso input (see generate.tcl). This was mainly done to allow user to compare the behavior of different simulation back-ends (espresso vs gromacs). In a real world study, there are very few cases where one would convert gromacs input files to espresso instead of simply using gromacs directly. Christoph > > Best Regards! > > Zhicheng > > -- > 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.
