AMBER Archive (2004)

Subject: AMBER: Distance Restraints

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Mon Oct 11 2004 - 07:56:23 CDT

Experience is what you get when you don't get what you
want.
        
                      -- Dan Stanford--

Dear List,

I would like to know in molecular dynamics simulations
with restraints on
distances is it possible use negative values for
distances given in rst file,
as shown bellow

# distance restraint between M+ and the macrocycle
&rst
IRESID = 0,
IAT(1)= -1,
IAT(2)= -1,
IAT(3)= 0,
IAT(4)= 0,
IR6=0,
IGR1(1)= 45,IGR1(2)= 58,IGR1(3)= 59,IGR1(4)= 72,
IGR2(1) = 177,
r1= -1.0, r2= 0.0, r3= 0.0, r4= 1.0,
rk2=5.0, rk3=5.0,
&end

Thanks in advance.

Nelson Fonseca
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