Dear Amber users,
I am simulating a polyamide duplex, which is buit from gaussian09. The
charges are derived from RED Server using amber99sb force field. When I
view the mdcrd file in vmd, some of the bonds have really elongated, the
structure has distorted totally.
This is my input file
&cntrl
imin=0, irest=0, ntx=1,
nstlim=10000, dt=0.0005,
ntc=2, ntf=2,
ntb=0, igb=1,
ntpr=50, ntwx=50,
ntt=3, gamma_ln=2.0
tempi=0.0, temp0=300.0,
cut=999, rgbmax=999,
/
I am enclosing the prmtop and mdcrd file
Thanks
Esther
NEHU
India
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Received on Tue Jun 28 2016 - 23:00:02 PDT
