Hi,
I am running simulations (amber 7) for a sistem of 2500 residuos (50000 after
building the water box)
I am trying to equilibrate the system. As a way of starting, I am heating only
the solvent, but the water box is not kept "cubic"
Can someone tell me waht is wrong in this input file?
molecular dynamics run
&cntrl
imin=0, irest=1,
ntx=5, ntr=1,
lastist=9000000,
lastrst=12000000,
tempi= 300.,
ntt=1, temp0=300.0, tautp=0.5,
ig=71277, heat=0.0,
ntb=1, ntc=2, tol= 0.00001, ntf=2,
scee=1.2, dt=0.0005,
cut=9.0, nsnb=25,
nstlim=100000,
vlimit= 20
ntwe=50, ntwx=50, ntpr=10, ntwr=100,
&end
Group input for restrained atoms
10000.0
RES 1 2479
END
END
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802
Received on Fri May 23 2003 - 21:53:01 PDT
