I am trying to calculate the frequencies of the first 1000 modes for a
protein with 1700 atoms. So I changed the parameter NATMAX in quasih.f to
1800, and NSPMAX to 2000, and the program can be compiled smoothly. But when
I changed the parameter NMODEMAX to more than 99, it could not work. (99 is
ok).
Can anyone help me? Some other suggestion about the quasiharmonic analysis
will be great! Thank you in advance!
yours,
Ming
Received on Wed Jun 11 2003 - 15:53:01 PDT
