readme_patch

最经典的分子对结软件

DOCK 4.0.2 release note:
	The DOCK 4.0.2 release is intended to fix a bug discovered in 4.0.1 in the anchor & grow functions.  In some cases, when a molecule had valid anchor orientations, but no valid conformations of the peripheral layers, the molecule was truncated and only the valid portion of the molecule was written to the output file.

	The truncation affects molecules that produce no valid conformers due to intramolecular clashes between atoms of different segments.  For this reason, it is a rare occurance, since the majority of potential anchor & grow conformers are discarded due to intermolecular clashes.

	The patch to fix the bug applies to the file score_dock.c, specifically line #434 which is changed from:

/*
*   Process the top scoring configurations
*   2/97 te
*/
    if (seed_conform.total[type] > 0)
    {
/*
*     Re-minimize the top scoring configurations
*     2/97 te
*/

to:

/*
*   Process the top scoring configurations
*   2/97 te
*/
    if ((seed_conform.total[type] > 0)&&(best_conform.total[type] > 0))
    {
/*
*     Re-minimize the top scoring configurations
*     2/97 te
*/

	If for some reason you want to patch a copy of DOCK 4.0.1 rather than install the new version, just change the above line and recompile the source.  The bug only affects the DOCK executable.

Demetri Moustakas
2-2-02