AMBER Archive (2009)

Subject: [AMBER] nmropt option

From: Jio M (jiomm_at_yahoo.com)
Date: Fri Sep 04 2009 - 13:05:25 CDT

Dear Amber users;

anybody please tell use of nmropt . I am doing annealing. I did
annealing with both nmropt = 1 and nmropt = 0... and what is
requirement to use nmropt option..(as much I know,may be wrong also, it
helps in temp0 recognition )

hope  following information will suffice this discussion:

for nmropt = 1, when I plotted Radius of gyration(Rg), the graph shows
smooth ups and downs in curve i.e. Rg is varying, as expected, because
temp is varied in annealing

but for  nmropt = 0  Rg donot vary,  it decreases
initialy  and remain same after that.. no ups and down in curve as
it should be..

thanks and regards,

JIomm

      
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