Hi,
I'm running the tutorial for mm_pbsa and I have two
question about the nmode calculation.
First - the restart file generated by mm_pbsa.pl -
sanmin_lig.1.restrt for the calculation is not human-
readable. How can I get one that contains the typical
format?
Second - I get an error message when mm_pbsa.pl tries
to run nmode with this restart file, I run into memory
problems:
Total memory required :
20855890 real words
Total memory avail : 3500000 real words
Total memory required : 80201 integer words
Total memory avail : 4000000 integer words
Maximum nonbond pairs 3919798
increase the real memory by 17355890 words
I thought amber programs were compiled to run systems
of 30,000 atoms or so. The system in this tutorial has
~3000. Do I need to recompile nmode or can this have
something to do with the restart file?
Thanks!!
Suzie Byun
Received on Wed Apr 23 2003 - 19:53:01 PDT
