Hi, All,
Is there a way to do simultaneous Cartesian position and distance
restraints in amber? When I use the position restraints, the distance
restraints don't seem to work. Am I missing something? My input files
are below.
Much appreciated,
Audie
Here is my input file:
molecular dynamics
&cntrl
ig=-1,
imin=0, irest=0, ntx=1,
nstlim=110000, dt=0.001,
ntt=3, gamma_ln=5.0,
tempi=300.0, temp0=300.0,
ntb=0, igb=1,
ntc=2, ntf=2,
ntp=0,
ntwx=2000, ntpr=2000,
cut=999.0, rgbmax=999.0,
ntr=1,
restraintmask='(:1-2) .N,C,CA',
restraint_wt=2.0,
nmropt=1
/
&wt
type='DISAVE',
value1=50,
value2=6,
/
&wt type='END',
/
LISTOUT=POUT
DISANG=RST
/
Here is an excerpt from my distance restraints (RST):
&rst
ixpk= 0, nxpk= 0, iat= 125, 122, r1= 1.40, r2= 3.40, r3= 3.47, r4= 5.47,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
--
Dr. Arthur "Audie" Roberts, Ph.D.
University of Georgia
Department of Pharmaceutical and Biomedical Sciences
240 W. Green St.
Pharmacy South, Room 424
Athens, GA 30602
email: audie.uga.edu
alt: aroberts99163.yahoo.com
office: 706-542-7787
lab: 706-542-5979
fax: 706-542-5358
cell: 206-850-7468
skype=aroberts92122
For urgent matters, text me at 206-850-7468.
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Received on Mon Jun 22 2015 - 10:00:02 PDT
