Is there any way so that in IBI nonbonded VOTCa will not treat all potentials to go to zero but something above or below zero? csg tools always bring the potential at long distances to 0. Would you advise?
W dniu czwartek, 22 sierpnia 2013 10:42:43 UTC+1 użytkownik Valentina Erastova napisał: > > That is too advanced;) > On 22 Aug 2013, at 10:37, [email protected] <javascript:> wrote: > > Thank you :) csg_resample with --derivative option and --grid as an input > provide derivatives as well. > > W dniu czwartek, 22 sierpnia 2013 09:23:24 UTC+1 użytkownik Valentina > Erastova napisał: >> >> Excel. >> See p. 82 of gromacs manual;) >> V >> >> >> On 22 Aug 2013, at 09:14, <[email protected]> >> wrote: >> >> Dear Users, >> >> I have one of my potentials in table_B_B.xvg. I wish to move the whole >> potential of 1 kj/mol down to see how will that affect other distributions. >> Which tool can I use to also have derivatives in the last column? >> >> Steven >> >> -- >> 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] <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. > > > -- 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.
