CPU Time Requirements

For the G protein, which is composed of 855 atoms (Gronenborn et al., 1991), the “dg_sub_embed.inp" protocol required 941 sec, the “dgsa.inp" protocol required 9790 sec, the “refine.inp" protocol required 5468 sec, the ab initio “sa.inp" protocol required 35932 sec, the “dg_full_embed.inp" protocol required 24324 sec, the “random.inp" protocol required 1846 sec, and the “generate_template.inp" protocol required 164 sec on a CONVEX C210 for a family of ten structures. The success rate was between 80 and 100% for both the hybrid DG-SA protocols and the ab initio SA protocol; the success rate was 70% for the random SA protocol. The default values for the durations of the heating and cooling stages were used.

For the interleukin IL8 protein, which is composed of 2362 atoms (Clore et al., 1990), the “dg_sub_embed.inp" distance geometry protocol required 20741 sec, the “dgsa.inp" protocol required 27274 sec, the “refine.inp" protocol required 14226 sec, the ab initio “sa.inp" protocol required 28 hours, the “dg_full_embed.inp" protocol required 8 days, and the “generate_template.inp" protocol required 486 sec on a CONVEX C210 for a family of ten structures. The success rate was between 40 and 50% for the hybrid DG-SA protocols and around 60% for the ab initio SA protocol. The default values for duration of heating and cooling stages were used, except for the ab initio “sa.inp" protocol, which required 10000 heating steps and 3000 cooling steps.