I tried this and got the following error:
The NAMELIST READ statement cannot be completed because item DISANG is
not a member of the NAMELIST group cntrl. The program will recover by
discontinuing further processing of the READ statement.
STOP 1
Any idea what I did wrong?
I'll also include my input file.
Thanks,
Kara Di Giorgio
stromelysin and ph1ala MD G4eneralised Born, 12 angstrom cut off, Ca
restraints
&cntrl
imin = 0, ntb = 0,
igb = 1, ntpr = 100, ntwx = 100,
ntt = 3, gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0
nstlim = 10000, dt = 0.001,
nmropt = 1, DISANG = enzph1alarestraints.refc,
cut = 12
/
On Apr 10, 2005, at 9:04 PM, David A. Case wrote:
> On Sun, Apr 10, 2005, Kara Di Giorgio wrote:
>
>> I've created a .refc file with my four distance restraints in it. I
>> think I have the correct format. I have figured out I need to add
>> -ref
>> to the sander command line when I start my simulation.
>
> The -ref flags refers to "reference coordinates" used with the ntr=1
> option.
> It would not have anything to do with distance constraints.
>
>>
>> Right now, I'm not sure how to include the fact that I have distance
>> restraints in the md.in file. I've tried nmropt =1, nmropt =2 and
>> nmropt >1 and none of them work. What is the correct flag to use?
>
> You give the file name containing distance retraints in a
> DISANG=<filename>
> line in the input file, and set nmropt=1.
>
> ...dac
>
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Received on Mon Apr 11 2005 - 05:53:01 PDT
