Fandom

Scratchpad

MCCE/Configuration

< MCCE

216,002pages on
this wiki
Add New Page
Discuss this page0 Share

Ad blocker interference detected!


Wikia is a free-to-use site that makes money from advertising. We have a modified experience for viewers using ad blockers

Wikia is not accessible if you’ve made further modifications. Remove the custom ad blocker rule(s) and the page will load as expected.

MCCE running configurations are stored in the local run.prm file. A typical configuration line in run.prm has three parts: configuration value, description and configuration keyword. For example:

4.0      Protein dielectric constant for DelPhi             (EPSILON_PROT)
here 4.0 is the value read in by MCCE to define the dielectric constant for protein,
(EPSILON_PROT) is the keyword that MCCE searches for
the rest of the line is the description

The parentheses around the keyword is required, and the keyword is case sensitive

There are three files in the MCCE installed directory that has predefined configurations for different levels of calculation. Copy the most suitable one into local running directory and rename it to run.prm is recommended for setting up a new calculation.

Also on Fandom

Random wikia