Dear Miss or Mister,
I'm using the latest AMBER19,And I've tried to run a md simulation of only solvent. But it keeps giving me the following mistake: error in reading namelist cntrl. I've read the manual and checked the spell. I also tried to change "&cntrl" to column 2.It still fails with same error message.
I can't figure out what is wrong. May you help me to solve this question.
Below is the output file. Thanks a lot!
Here is the input file:
md heating of solvent
&cntrl
imin=0,
irest=0,
ntx=1,
nstlim=25000,
dt=0.002,
ntpr=50,
ntwx=500,
ntb=2,
cut=10.0,
ntc=2,
ntf=2,
ig=-1,
ntl=3,
gamma_ln=2.0,
tempi=10.0,
temp0=298.0,
ntp=1,
taup=1.0,
pres0=1.0,
ntr=1,
restraint_wat=100.0,
restraintmask=':1-144'
/
error in reading namelist cntrl
--
School of Life Sciences,
University of Science and Technology of China (West)
Hefei, Anhui Province
P. R. China
230026
E-mail: geyushu.ustc.edu.cn; geyushu.163.com
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Received on Mon Mar 09 2020 - 03:30:02 PDT
