Coarse graining exercise

Coarse graining away water for methane solvated in water.

The instructions are in the readme.html

cg_meth-3.tar Download cg_meth-3.tar  

A GET_MF script that works without lmfit:

GET_MF Download GET_MF  

In all topol.top files, replace:

#include "ffG43a1.itp"

by:

#include "gromos43a1.ff/forcefield.itp"

Replace

#include "spce.itp"

by:

#include "gromos43a1.ff/spce.itp"

In the DO_PULL script, replace two times:

pull_init1

by:

pull_coord1_init

 and add the to grompp command line the option:

-maxwarn 1

For the pull mdp file add:

pull-coord1-type = constraint

In GET_MF replace:

g_analyze -nice 10 -quiet

by:

gmx analyze -quiet