Dear Christoph: Thanks for your reply. It is very useful for me! 在 2013年6月28日星期五UTC+8下午10时49分24秒，Christoph Junghans写道： > > 2013/6/28 Zhicheng <[email protected] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > 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.
