AMBER Archive (2004)

Subject: AMBER: freezing atoms in impliciti solvent

From: Sergio E. Wong (
Date: Tue Aug 24 2004 - 12:27:32 CDT

Dear Amber users;

    I am trying to simulate the dynamics of a section of a protein (say a
8 A sphere within a given point). For computational efficiency, I also
want to use the GB/SA implementation in amber. I noticed that the manual
says IBELLY =1 is not possible for igb>0 (Amber 7 manual). I wonder if
there is any way around this. I realize I could impose a harmonic
restraint using NTR=1, however, that would not reduce the number of force
calculations in my simulation and thus defeat the point.

Any suggestions?

Thanks in advance

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