Software:CGMD

CG code

The latest code (containing bond, angle, torsion, neighbor list, and 1-2 scaling) is located on bme-earth subersion repository. It can be checked out with:

=>svn checkout svn+ssh://bme-earth/subversion/tinker-bat

Use this syntax even if you are on bme-earth, so the directory is set up properly for when you update and commit from other machines. I also have a working directory in /home/golubkov/tinker-bat that I try to keep up-to-day with the compiled executables, but it is a working directory and the best thing is to check out your own working subversion directory, keep it updated, and compile it yourself.

• Required Files to run crs simulations for CGMD
• TODO: Things to be done

CRSANALYSE

This crude flow-chart is for crsanalyze code. It does not have the latest additions (e.g. topology, bond, angle, torsion, etc.) I will try to update it. I will also try to create one for crsdynamic; or a giant one for ALL CG code flow.

misc

combining rule for sigma0, eps0

For eps, default: geometric (sqrt(i*j)) set by initprm.f called by crsinitial.f

For sigma, default is arothmetic, sqrt(i^2+j^2)

For dw: in egb egb1.f always sqrt(dwi*dwj)