Hi all,
I am using the following input file for heating the system to 300K
&cntrl
nmropt = 1,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 100, ntwx = 500, ntwv = 0, ntwe = 0,
ntwprt = 0, ntwr = 500,
ntf = 2, ntb = 2, dielc = 1.0,
cut = 9.0, nsnb = 10,
ipol = 0,
ibelly = 0, ntr = 1,
imin = 0,
maxcyc = 5000,
ncyc = 2000,
ntmin = 1, dx0 = 0.1, drms = 0.0001,
nstlim = 20000,
nscm = 1000,
t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 10.0,
ig = 81392, heat = 0.0,
ntt = 1, dtemp = 0.0,
tautp = 0.5,
vlimit = 20.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.5,
ntc = 2, tol = 0.0005,
&end
&end
&wt
type='TEMP0', istep1=0, istep2=3000,
value1=10.0, value2=50.0,
&end
&wt
type='TEMP0', istep1=3000, istep2=9000,
value1=50.0, value2=100.0,
&end
&wt
type='TEMP0', istep1=9000, istep2=14000,
value1=100.0, value2=200.0,
&end
&wt
type='TEMP0', istep1=14000, istep2=20000,
value1=200.0, value2=300.0,
&end
&wt
type='END',
&end
DISANG=RESTRAINT.in
The restraint file corresponds to two distance restraints and one
plane-plane angle restraint. I read in the manual that the plane-plane
angle restraint can be used only with SANDER. The same input file without
any restraint also did not run in SANDER whereas it was running fine with
PMEMD.
But I get an error which says that some input information is wrong.
The RESTRAINT.in file is as follows:
&rst
iat=1372, 706, 706, 1031, 675, 9, 9, 334,
r1=-160.0, r2=20.0, r3=20.0, r4=200.0,
rk2=150.0, rk3=150.0,
&end
&rst
iat= 343,715
r1=-15.0, r2=5.5, r3=5.5, r4=25.5
rk2=300.0, rk3=300.0,
&end
&rs
iat= 18, 1040
r1=52.8 ,r2=72.8 ,r3=72.8 ,r4=92.8
rk2=300.0 rk3=300.0,
&end
Kindly Help.
Thanks . . .
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Received on Tue Sep 24 2013 - 13:00:03 PDT
