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 |
| bbpti | 892 | 4.16 |
| crambin | 396 | 5.03 |
| mbco | 14026 | 3.94 |
| average | 4.21 |
More information can be obtained from http://www.accelrys.com/insight/charmm.html