Dear Amber useres,
I want to perform PMF calculation for my system using distance restrain, and additional harmonic restrain on complex B .
In the input file if i used only one restrain highlighted in red or green , the job finish normally , but when i combine the two restrain the job fail. Can you advise me on how to write the input file with two restrain.
imin = 0,
ntx = 1,
irest = 0,
ntpr = 5000,
ntwr = 50000,
ntwx = 10000,
ntrx = 1,
ntxo = 1,
ntwv = 0,
ntf = 2,
ntc = 2,
cut = 999,
igb = 0,
ntb = 0,
nstlim = 500000,
dt = 0.002,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
ntp = 0,
taup = 0.50,
nmropt = 1,
ioutfm = 1,
ig = -1,
ntr = 1,
/
Hold the B complex fixed
200
ATOM 1 1094
END
END
/
&wt type='END',
/
DISANG=dist.RSTRAIN
/
Many thanks for help in advance
Regard
R.W
The dist.restrain file is
&rst
iat=-1, -1
igr1=531,556,561,560,535,534,
igr2=1095,1096,1097,1098,1099,1100,1101,1102,1103,1104,1105,1106,
r1=0, r2=5, r3=5, r4=99,
rk2 =5, rk3 = 5,
/
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Received on Wed Feb 26 2014 - 03:30:02 PST
