The widely used molecular dynamics package, {CHARMM}, is now available
for platforms running OS/2 Warp. This version includes support for
all of the commonly used features of CHARMM 24 (except for the QM/MM
interface).
The OS/2 support is available in two different distributions - an
executable only (with the necessary parameter files etc.) and a
complete source tape. The former is available on a set of floppies or
via FTP and requires about 5MB of disk space to install. The latter
will be available either by FTP, cartridge tape or DAT. As usual, in
order to obtain a copy of CHARMM, a {license agreement} must first be
executed with the CHARMM Development Project at Harvard University.
The cost for the executable is $220
At least 16MB of RAM are required to run CHARMM under OS/2 - we
recommend 24MB or more. On 24MB systems we have succesfully simulated
systems up to 14,000 atoms.
Performance for molecular dynamics simulations on a 75 MHz Pentium (24
MB) compared with an HP 735 workstation is
System #atoms time(PC)/time(HP)
alawat 2940 3.85
barnase 10124 4.08
bpti 892 4.16
crambin 396 5.03
mbco 14026 3.94
<average> 4.21
More information can be obtained from
{http://yuri.harvard.edu/charmm}
or by emailing marci at tammy.harvard.edu
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Robert J. Nagle nagle at tammy.harvard.edu
Dept. of Chemistry, M/S 223, Harvard University (617) 495-0787
12 Oxford Street, Cambridge, MA 02138, USA
