Hello everyone,
I am trying to use the ntt=10 option in a softcore run and have been
reciving the error that ntt must be set to 0, 1, 2, or 3. I was
wondering if anyone else had encountered the issue and knew the source
of the error. Here is my logfile below:
Here is the input file:
MD of ap, replicate 1, run
40
Created 2017-07-10
19:16:20
&cntrl
nmropt=1,
ntxo=1,
ioutfm=0,
igb =
6,
tishake
=1,
noshakemask =
'!(:WAT)',
barostat=1,
imin = 0, nstlim = 50000, irest = 0, ntx = 1, dt =
0.0001,
ntt = 10, gamma_ln = 1, vlimit =
2,
tautp=0.1,
temp0 = 300.0, ig =
-1,
ntc = 2, ntf =
1,
ntb =
0,
ntp = 0, pres0 = 1.0, taup =
2.0,
ioutfm = 1, iwrap = 0,
cut=999.0,
ntwe = 1, ntwx = 1, ntpr = 1, ntwr = 100000, ntwv =
-1
ifsc=1,
icfe = 1, clambda = 0.5, scalpha = .5, scbeta =
12.0,
timask1 = '', timask2 =
'',
scmask1='', scmask2='',
crgmask='',
&end
&wt type='END'
/
&end
Note: ig = -1. Setting random seed to 738165 based on wallclock time
in
microseconds and disabling the synchronization of random numbers
between tasks to improve performance.
| irandom = 1, using AMBER's internal random number generator
(default).
| ERROR: ntt must be set to 0, 1, 2, or 3!
| ERROR: ntt must be 3 if gamma_ln > 0!
Input errors occurred. Terminating execution.
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Received on Mon Jul 06 2020 - 03:30:02 PDT
