Hello everyone, I am trying to perform the umbrella sampling in Amber but
when I submit the job, I get following error:
At line 719 of file nmrcal.F90 (unit = 5, file = 'mdin_prod.in')
Fortran runtime error: Cannot match namelist object name ‘dumpfreq’
*My input file mdin_prod.in <
http://mdin_prod.in> is the following: *
Umbrella Sampling input file
&cntrl
ntx=5, irest=1,
ntpr=1000, ntwr=10000,
ntwx=1000, ioutfm=1,
dt=0.002, nstlim=100000,
ntt=3, gamma_ln=5.0,
ntb=0, igb=5,
nmropt=1,
/
&wt
type=‘DUMPFREQ’, istep1=50,
/
&wt type=‘END’ /
DISANG=dist.1.RST
DUMPAVE=dist.1.dat
*and dist.1.RST file is the following:*
&rst
iat=1, 2,
r1=0, r2=5,
r3=5, r4=20,
rk2=50.0, rk3=50.0,
/
I will be very thankful to you if I could get an idea, how to resolve this
issue.
Thanking you in advance.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
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Received on Mon Aug 20 2018 - 22:00:01 PDT
