Hi, please excuse me as I do not have a lot of experience with AMBER. I have
been finding the correct syntax to use for per residue decomposition. I am
using amber 10 with the mpi version of sander. I cannot find any example of
using RRES cards with sander in the manual.
my input file for the production run looks like this:
NPT
production
&cntrl
imin = 0, ntx = 5, irest =
1,
ntpr = 10, ntwr = 1000, ntwx =
0,
ntf = 2, ntc =
2,
ntb = 2, cut =
9.0,
nstlim = 1000, dt =
0.002,
temp0 = 300.0, ntt = 3, gamma_ln =
2,
ntp = 1, pres0 = 1.0, taup =
2.0,
icfe=1, clambda =
0.1,
idecomp =
2,
RRES 1
10
RES 1 10
ifsc=0,
crgmask='',
&end
I have tried a variety of other variations, but always get the message "
error in reading namelist cntrl". If anyone could help me with my syntax, I
would be obliged.
best regards,
GT
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Received on Thu Aug 19 2010 - 12:30:03 PDT
