Hi all,
I want to move a ligand toward a protein residue in various steps using distance restraints, and then calculate the energy at each step through a minimisation. I want to use a strict 0.0001 kcal/mol convergence criterion. However at the first step the minimisation ended with the following message:
.... RESTARTED DUE TO LINMIN FAILURE ...
***** REPEATED LINMIN FAILURE *****
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
822 -5.0298E+05 6.1915E-04 1.0122E-01 HB2 10744
BOND = 39734.7517 ANGLE = 1487.9524 DIHED = 5686.4433
VDWAALS = 102545.9807 EEL = -677189.7052 HBOND = 0.0000
1-4 VDW = 2262.0803 1-4 EEL = 22489.1732 RESTRAINT = 1.0329
EAMBER = -502983.3235
NMR restraints: Bond = 0.038 Angle = 0.000 Torsion = 0.000
I read in amber list that this usually happens when shake is used but I didn´t use it. My input file is the following:
GGT minimizacao, full-conjugate gradient minimization
&cntrl
imin = 1,
ntmin = 0,
maxcyc = 10000,
ntb = 1,
nmropt=1,
ntr = 1,
restraint_wt=200.0,
restraintmask='!:566, 667 <:10 | (!:566,667)',
cut = 10
/
&wt type='DUMPFREQ', istep1=1 /
&wt type='END' /
DISANG=d1.restraint
DUMPAVE=d1.result
#distance restrainst
&rst iat=566,667, r1=0.0, r2=8.0, r3=8.0, r4=100.0, rk2=50., rk3=50.,
iresid=1,
ATNAM(1)='SG',
ATNAM(2)='C20',
/
I have checked the minimized structure but I didn’t see anything wrong with atom 10744.
Does anyone has any suggestion about what can I modify in my input file to reach the 0.0001 kcal/mol convergence criterion withouth this problem?
Thanks
Jena
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Received on Wed Jul 04 2007 - 06:07:25 PDT
