# $Id: README,v 1.1 2005/06/12 05:01:38 rok Exp $

Patches included in this patch pack will patch a CHARMM distribution
for CHARMM/APBS module support. This pack has been developed and
tested on CHARMM version 29b2 but it should work on other versions as
well.

The patches are very minimal, they won't break any current CHARMM
functionality.

To apply the patches:


export PATCH_DIR=`pwd`

cd your_CHARMM_dir

patch -p0 < $PATCH_DIR/pbeq.patch
patch -p0 < $PATCH_DIR/energy.patch
patch -p0 < $PATCH_DIR/misc.patch
patch -p0 < $PATCH_DIR/Makefile_gnu.patch
patch -p0 < $PATCH_DIR/install.patch


After patching the source you have to copy CHARMM/APBS modules to the
source tree.

cd $IAPBS_DIR
cp CHARMM/apbs.f $CHARMM_DIR/source/misc/apbs.src
cp CHARMM/apbs_fcm.f $CHARMM_DIR/source/fcm/apbs.fcm

where $IAPBS_DIR is the root directory of iAPBS distribution and
$CHARMM_DIR is root directory of CHARMM distribution.


If you have any questions or comments please send an email to
rok@ucsd.edu.

