MCCE2.2 and MCCE2.0 WebView
To download MCCE2.2 and MCCE2.0 WebView for Linux and Mac OSX, please fill in the following information:
Energy table handling tool - zopp:
MCCE uses a compressed file energies.opp to store energy lookup table.
The tool allows you to decompress the file to a viewable format, or
merge multiple partial step 3 runs.
zopp
Preconfigured run control files:
MCCE can run at various rotamer
levels. The best result is achieved when a proper rotamer making and
optimization strategies are seletced. Here are a few examples of
"run.prm" files designed for different calculation porpose.
To use these files, copy the file to your working directory, rename the file as "run.prm" and replace MCCE_INSTALLATION with the path of your mcce program.
run.prm.quick (Last update: 08/10/2006)
run.prm.pka (Last update: 08/10/2006)
run.prm.default (Last update: 08/10/2006)
run.prm.full (Last update: 08/10/2006)
Cofactor parameter (topology) files:
MCCE relies on the parameter (tpl)
file to recognize a residue or cofactor. The atoms, bonds, charges,
radii, and other chemical and physical properties of a cofactor are
defined in such a file, usually one file per cofator.
To include a new tpl file into your
MCCE parameter directory, save the file to the MCCE installation
directory under param directory of the correct dielectric constant.
| Description |
param04
|
param08
|
| Magisium ion, two ionization states (+2 charged and dummy) |
|
|
