[AMBER-Developers] new locations for sander QM/MM routines

From: case <case.biomaps.rutgers.edu>
Date: Tue, 7 Jul 2009 16:11:05 +0100

Hi everyone,

I have updated the Makefiles in amber11/src/sander and amber11/src/sqm, so
that many of the qmmm routines (the ones that are almost independent of
sander) are compiled in a separate directory, creating a libsqm.a library,
which sander then links.

I sure hope everything is still working, but let me know of any problems.
There are no changes in code, just in how the Makefile links things together.

NOTE: you may have to do "make clean; make depend" in amber11/src/sander
and in amber11/src/sqm (after doing a CVS update).

For now, the qm2* routines in both sander and sqm directories are derived from
a common CVS source, so:

a. You probably can still use the old Makefiles;
b. You can still make changes to the qm2* routines in the sander directory,
   and commit them via CVS in the usual fashion. Committed files
   automagically show up in both sander and sqm working directories when you
   run "cvs update". This change should hence not affect any uncommitted
   changes you have lying around -- just commit them in the usual fashion.

[After a testing period, we will remove the CVS pointers, and at that point,
people will have to do their edits in the proper directories.]

The whole point of this is that other codes will be able to link to libsqm.a.
We still have some cleanup to do, since there are still some sander-specific
references hanging around, so that the API is not a clean one. But I think
this is a good first step.


AMBER-Developers mailing list
Received on Tue Jul 07 2009 - 10:09:19 PDT
Custom Search