Autocorrect?
restraint_wat=100.0,
should be
restraint_wt=100.0,
Weight and not “water”
Best regards
// Gustaf
> On 9 Mar 2020, at 11:04, geyushu.ustc.edu.cn wrote:
>
> 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
> Tel: (+86)-0551-63601623
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Received on Mon Mar 09 2020 - 03:30:03 PDT
