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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Received on Mon Jun 04 2012 - 10:00:04 PDT
