this is EXACTLY the output you expect.
Think about the restraint you put in your input. You are asking for a
FLAT restraints between 2 and 4 angstroms, and the current value is
2.291 angstroms.
So, the system is ALREADY within the bounds you requested and hence the
penalty is zero.
On 6/4/12 12:53 PM, Kumar, Sonu wrote:
> Hi,
>
> As I am new in simulation, I don't know how to check whether my distance restraint is working or not. But as Case said to check with LISTIN command, I did but still don't know whether it is working or not because when I see value of restraints in log file then it shows nothing ...that is why I am confused.
>
> Here are comments from the DISANG input file:
>
> ******
> NE2 ( 675)-H4O ( 2144) NSTEP1= 0 NSTEP2= 0
> R1 = 0.000 R2 = 2.000 R3 = 4.000 R4 = 6.000 RK2 = 1.000 RK3 = 1.000
> Rcurr: 2.291 Rcurr-(R2+R3)/2: 0.709 MIN(Rcurr-R2,Rcurr-R3): 0.000
> Number of restraints read = 1
>
> Done reading weight changes/NMR restraints
>
>
> Here is log result:
>
> NSTEP = 1000 TIME(PS) = 62.000 TEMP(K) = 299.05 PRESS = 82.1
> Etot = -57679.1935 EKtot = 14181.4527 EPtot = -71860.6462
> BOND = 415.9209 ANGLE = 1091.2039 DIHED = 633.1469
> 1-4 NB = 477.9179 1-4 EEL = 5691.5037 VDWAALS = 8709.5492
> EELEC = -88879.8886 EHBOND = 0.0000 RESTRAINT = 0.0000
> EKCMT = 6355.4924 VIRIAL = 5940.4905 VOLUME = 234067.9350
> Density = 1.0111
> Ewald error estimate: 0.5979E-05
> ------------------------------------------------------------------------------
>
> NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
> ===============================================================================
>
> Thanks
> Sonu
>
>
>
> On Jun 4, 2012, at 1:57 PM, David A Case wrote:
>
> On Mon, Jun 04, 2012, Kumar, Sonu wrote:
>
> I am trying to apply distance constraint between one of my ligand atom
> and protein atom but it is not working. Here is my script which I am
> using it. Is it right ?
>
> Can you explain what you mean by "it is not working"? Use either LISTIN=POUT
> or LISTOUT=POUT to get details of what the restraints are doing (although even
> without these, there should be useful information in your output file.
>
> ....dac
>
>
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>
> ----------------
> Sonu Kumar, M.Sc
> GlycoImmunology Lab(D015)
> German Cancer Research Center(DKFZ),
> Heidelberg, Germany
>
> sonu.kumar.dkfz.de<mailto:sonu.kumar.dkfz.de>
>
>
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Mon Jun 04 2012 - 10:00:04 PDT
