Dear AMBER users,
I am trying to run sander.MPI however I am getting strange error which is:
rfree: End of file on unit 5
Below I pasted my input file:
pressure equilibration
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 9, ntr = 1,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 25000, dt = 0.002,
ntpr = 200, ntwx = 200, ntwr = 200
/
keep atoms restrained
5.0
FIND
C
CA
N
O
H
SEARCH
RES 1-445
END
EDN
I was also thinking to use restraintmask= with restraint:wt=5 will be that different from that I pasted above?
Thank you in advance for any advice
/Urszula
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Received on Thu Jan 24 2013 - 08:30:04 PST
