I will have a look coming Monday. Thanks for reporting that. Alan
On 24 February 2012 23:25, Kyle Greenway <kgree...@sfu.ca> wrote: > > Hello, > > This email is directed mainly to Alan, who created Acpype. > > I've noticed that Acpype has assigned dihedral constants as 0.65084 for > many dihedrals of the form X -c3-n4-X, X -c3-c3-X, and others, in my > generated GROMACS .itp files. These dihedrals have values of 1.400 in the > amber 99sb .dat file, which should have instead given 1.4*4.184 = 5.858 for > the result. > > Most other dihedrals I've checked have behaved normally and their values > correspond to what would be expected - except for dihedrals with values of > 0.65084 in the .itp files. > > Any ideas about what's going on? > > Thanks for your time. > > Kyle Greenway > > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt - PANDA, EMBL-EBI CB10 1SD, Hinxton, Cambridge, UK +44 1223 49 4588
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