Hi Sushi,
It's hard to provide specific advice without seeing the exact error
message. However, try adding a space before the &cntrl and the / so it
reads like:
Stage 1
&cntrl
imin=0,...
...
/
Hold fixed
...
Some compilers are fussy about there being an initial space before & and /
All the best
Ross
On 1/19/14, 8:21 PM, "Sushi Shilpa" <sushishilpa.gmail.com> wrote:
>Dear sir,
>
>
>I am simulating 120 amino acids protein in that we have already solved 109
>residues structure, the structure of the last 11 residue is missing, I
>want
>to hold till 94 while heating, I used input file like this
>Stage 1 heating of 0 to 300K
> &cntrl
>
> imin=0, irest=1,
>ntx=5,
> nstlim=10000,
>dt=0.002,
> ntc=2,
>ntf=2,gsba=1,
> ntp=0,
>taup=0.2,
> ntt=3,
>gamma_ln=2.0,
> tempi=0.0,
>temp0=300.0,
> ntpr=500,
>ntwx=500,
> ntb=0,
>igb=8,
>
>cut=999.,rgbmax=999.
>
> /
>
>Hold fixed
>5.0
>
>RES 1
>94
>END
>
>END
>
>
>
> error in reading namelist cntrl
>
>I got error like this what command I should use can you please find the
>mistakes
>
>Thanks in advance
>
>Regards
>
>Shilpa T
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Received on Sun Jan 19 2014 - 22:00:02 PST
