On 2/19/13 4:53 AM, az kalsom wrote:
hi all,
i generated the ligand topology file by prodrg server and then i generated
the .out file from gaussain software aund used itp adjuster to adjsut the
charges in ligand itp file
but still i am getting the bad box error when i run the editconf command
why is this so what should i do to correct this ?
"Bad box" errors usually mean you don't have box vectors in the coordinate file
or that the number of atoms specified in the .gro file is incorrect, leading to
editconf reading a coordinate entry as box vectors. Without the first 2 lines
and last line of the .gro file, as well as the output of wc -l on the file, it's
impossible to say what the real problem is.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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