Hi all,
I'm trying to refine a structure but it needs six parameter files input in
order to deal with al lthe atoms built in.
minimize.inp keeps crashing with the error : %NBUPDA-ERR: missing nonbonded
Lennard-Jones parameters %%%%%%%
I realized after switching up the order of the parameter files input below
minimize does not read the 6th one- is there any way to input a 6th parameter
file? This is what I have in now:
{======================= molecular structure =========================}
{* molecular topology file *}
{===>} structure_infile="../../dG/generate/7jul09gk.mtf";
{* parameter files *}
{===>} parameter_infile_1="../param/cpq_xplor.param";
{===>} parameter_infile_2="../../toppar/dna-rna_ino.param";
{===>} parameter_infile_3="CNS_TOPPAR:water.param";
{===>} parameter_infile_4="CNS_TOPPAR:ion.param";
{===>} parameter_infile_5="../../jj/dioxane.param";
{===>} parameter_infile_6="CNS_TOPPAR:protein_rep.param";
{* coordinate file *}
{===>} coordinate_infile="../../dG/generate/7jul09gk.pdb";
Thanks!
Krystle
-----------------------------------------------Krystle WilliamsDept.
Biochemistry and BiophysicsSchool Of Medicine and DentistryUniversity of
Rochester601 Elmwood Ave. Box 712Rochester, NY 14642
Phone:585-276-3681
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