Dear Amber
I am running equilibration of protein-ligand complex system as per tutorial
http://ambermd.org/tutorials/advanced/tutorial8/loop7.htm
However, I get following error:-
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.3316E-14 at 2.351880
| CHECK d/dx switch(x): max rel err = 0.8336E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
0.0
Etot = -178620.1451 EKtot = 0.0000 EPtot =
-178620.1451
BOND = 348.0710 ANGLE = 1213.7112 DIHED =
6174.1540
1-4 NB = 2603.1980 1-4 EEL = 18492.1791 VDWAALS =
30274.2943
EELEC = -237725.7526 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.7001E-03
------------------------------------------------------------------------------
vlimit exceeded for step 0; vmax = 1751.7001
Coordinate resetting cannot be accomplished,
deviation is too large
iter_cnt, my_bond_idx, i and j are : 1 24 7053 7052
Need suggestions, please.
Thanks in advance.
Sadaf
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Received on Tue Aug 20 2019 - 16:00:02 PDT
