Hello Fengxue,
My guess is because the first line is not blank or doesn't have any notes in the input file.
It seems sander will read the input file from the second line.
I tried to leave the first line blank and sander read in the input file normally.
Hope it helps.
All the best,
Pengfei
On Jul 15, 2014, at 9:19 AM, Fengxue Li <lifx916.126.com> wrote:
> Dear amber users：
> With Amber12 sander I am running Md，this error is that Could not find cntrl namelist.and it did not run ,my input file is :
> &cntrl
> imin = 0, irest = 1, ntx = 7,
> ntb = 2, pres0 = 1.0, ntp = 1,
> taup = 2.0,
> cut = 12, ntr = 1,
> ntc = 2, ntf = 2,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 500000, dt = 0.001,
> ntpr = 100, ntwx = 100, ntwr = 5000
> /
> group one
> 20.0
> RES 1 192
> END
> END
> ~my outfile is
> File Assignments:
> | MDIN: equ.in
> | MDOUT: equ.out
> |INPCRD: heat.rst
> | PARM: comp_slv.prmtop
> |RESTRT: equ.rst
> | REFC: refc
> | MDVEL: mdvel
> | MDEN: mden
> | MDCRD: equ.mdcrd
> |MDINFO: mdinfo
> | MTMD: mtmd
> |INPDIP: inpdip
> |RSTDIP: rstdip
>
>
> |INPTRA: inptraj
> |
>
>
> Here is the input file:
>
>
> &cntrl
> imin = 0, irest = 1, ntx = 7,
> ntb = 2, pres0 = 1.0, ntp = 1,
> taup = 2.0,
> cut = 12, ntr = 1,
> ntc = 2, ntf = 2,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 500000, dt = 0.001,
> ntpr = 100, ntwx = 100, ntwr = 5000
> /
> group one
> 20.0
> RES 1 192
> END
> END
> Could not find cntrl namelist
> Can anyone help me?Thanks for your help in advance.
>
>
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Received on Tue Jul 15 2014 - 08:00:03 PDT
