Last Updated Apr 2005 - Author 2005

Information about the files for UA_butane

Equillibration -
 
The initial pdb is at (or near) the known global minima. No equilibration performed

Config Files -

For UA_butane the values in the par files are documented with respect to their source

For UA_butane Electrostatics (Coulomb) are NOT used

Additional Scripts -

runButaneTests.sh allows a user to run multiple config files with varied parameters

runButaneResults.sh calculates the average dihedral energy from the outputs