We have figured out that our problem is with the ligands. We are
trying to do the plain minimization of just the 1 ligand in vacuum or
in water. When can successfully make the 2 input files for SANDER
with no apparent error. When we minimized in vacuum we used this .in
file
&cntrl
imin = 1,
maxcyc = 150,
ntb = 0,
igb = 0,
cut = 12
/
Here is our error
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -7.3954E+03 4.9857E+04 3.4004E+05 O1P 52
BOND = 81.2786 ANGLE = 147.6936 DIHED = 39.9517
VDWAALS = -6.0557 EEL = 162.0704 HBOND = 0.0000
1-4 VDW = 16.4457 1-4 EEL = -7836.8036 RESTRAINT = 0.0000
Frac coord min, max: -0.01100395540206483 0.8458959681694271
The system has extended beyond
the extent of the virtual box.
Restarting sander will recalculate
a new virtual box with 30 Angstroms
extra on each side, if there is a
restart file for this configuration.
SANDER BOMB in subroutine Routine: map_coords (ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
If we change the maxcyc to 95, the minimization completes. When we
output the resulting .pdb file we can see that the 2 Oxygens from the
PO(OH)2 groups have collided into each other.
If we put our ligand in a TIP3PBOX and run this .in file
Test run 1
&cntrl
IMIN = 1, NCYC = 250, MAXCYC = 300
/
Minimization completes. In the resulting .pdb files we can see that
the Oxygens are starting to collide again. If we change maxcyc to 500
we get this error in our cygwin screen
$ ./sander -O -i MO3.in -o MO3.out -c MO3.inpcrd -p MO3.prmtop -r MO3.rst
6 [main] sander 3536 _cygtls::handle_exceptions: Error while
dumping state (probably corrupted
stack)
Segmentation fault (core dumped)
This is our prepin file of the Ligand
0 0 2
This is a remark line
molecule.res
MO3 INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 O12 oh M 3 2 1 1.540 111.208 180.000 -0.60103
5 H12 ho E 4 3 2 0.968 66.946 17.987 0.40790
6 C12 c3 M 4 3 2 1.421 119.606 -77.899 0.10250
7 H10 h1 E 6 4 3 1.090 108.639 101.954 0.04969
8 H11 h1 E 6 4 3 1.090 108.611 -140.083 0.08024
9 C11 c3 M 6 4 3 1.534 110.311 -19.082 0.10941
10 O11 oh S 9 6 4 1.425 108.031 85.662 -0.61496
11 H13 ho E 10 9 6 0.968 108.059 -86.657 0.42780
12 H9 h1 E 9 6 4 1.090 107.523 -31.466 0.05020
13 C10 c3 M 9 6 4 1.546 114.710 -151.857 0.11886
14 O10 oh S 13 9 6 1.427 109.546 -42.974 -0.59954
15 H8 ho E 14 13 9 0.969 107.384 -125.769 0.42123
16 H7 h1 E 13 9 6 1.090 104.298 -160.020 0.05260
17 C9 c3 M 13 9 6 1.548 114.382 80.384 0.08589
18 O9 oh S 17 13 9 1.424 109.413 163.328 -0.62464
19 H14 ho E 18 17 13 0.964 102.621 -50.290 0.42057
20 H6 h1 E 17 13 9 1.090 104.945 50.688 0.08532
21 C8 c3 M 17 13 9 1.543 113.673 -74.131 0.20963
22 H4 h1 E 21 17 13 1.090 107.727 -62.284 0.06823
23 H5 h1 E 21 17 13 1.090 107.718 57.045 0.07025
24 N7 nh M 21 17 13 1.485 114.157 177.376 -0.78077
25 H3 hn E 24 21 17 1.026 117.060 -93.629 0.45011
26 C6 cc M 24 21 17 1.420 122.697 111.522 0.34527
27 N1 n M 26 24 21 1.458 117.509 -63.637 -0.48531
28 H1 hn E 27 26 24 1.020 121.781 4.727 0.37198
29 C2 c M 27 26 24 1.349 121.734 -178.982 0.81393
30 O2 o E 29 27 26 1.224 118.848 178.174 -0.64551
31 N3 n M 29 27 26 1.348 120.684 -1.023 -0.58613
32 H2 hn E 31 29 27 1.030 118.084 -178.718 0.35330
33 C4 c M 31 29 27 1.356 123.843 1.274 0.73613
34 O4 o E 33 31 29 1.230 118.954 176.995 -0.63018
35 C5 cd M 33 31 29 1.570 117.568 -1.231 -0.36352
36 C13 c3 M 35 33 31 1.530 117.391 -178.791 -0.00568
37 H15 hc E 36 35 33 1.090 112.423 149.517 0.02855
38 H16 hc E 36 35 33 1.090 112.396 29.516 0.07876
39 C14 c3 M 36 35 33 1.540 112.411 -90.471 -0.08300
40 H17 hc E 39 36 35 1.090 111.480 83.248 0.05702
41 H18 hc E 39 36 35 1.090 111.467 -36.724 0.03359
42 C15 c3 M 39 36 35 1.537 111.461 -156.739 -0.08690
43 H19 hc E 42 39 36 1.090 111.892 116.907 0.04175
44 H20 hc E 42 39 36 1.090 111.908 -3.062 0.04198
45 C16 c3 M 42 39 36 1.538 111.918 -123.077 -0.07876
46 H21 hc E 45 42 39 1.090 111.351 46.283 0.04818
47 H22 hc E 45 42 39 1.090 111.344 -73.689 0.04706
48 C17 c3 M 45 42 39 1.537 111.359 166.297 -0.07064
49 H23 hc E 48 45 42 1.090 112.365 134.368 0.05216
50 H24 hc E 48 45 42 1.089 112.342 14.334 0.07193
51 C1 c3 M 48 45 42 1.540 112.361 -105.652 -0.40487
52 H25 hc E 51 48 45 1.090 107.763 33.212 0.12843
53 H26 hc E 51 48 45 1.090 107.759 -86.778 0.12295
54 P p5 M 51 48 45 1.733 116.411 153.248 1.56656
55 O1P o E 54 51 48 1.537 113.885 -34.591 -0.86754
56 O2P oh S 54 51 48 1.538 111.185 86.721 -0.78742
57 H28 ho E 56 54 51 0.970 104.646 -80.235 0.47704
58 O3P oh M 54 51 48 1.592 106.584 -155.438 -0.78774
59 H27 ho E 58 54 51 1.049 109.498 178.695 0.47716
LOOP
C5 C6
IMPROPER
C8 C6 N7 H3
C5 N1 C6 N7
C2 C6 N1 H1
N1 N3 C2 O2
C2 C4 N3 H2
C5 N3 C4 O4
C4 C13 C5 C6
DONE
STOP
On 6/29/07, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> > We are trying to minimize 5 ligands in protein . The minimization in
> > SANDER works for just the protein but when we run SANDER with the
> > ligands we get this error
>
> > The system has extended beyond
> > the extent of the virtual box.
>
> > &cntrl
> > imin = 1,
> > maxcyc = 500,
> > ncyc = 250,
> > ntb = 0,
> > igb = 0,
> > cut = 12
> > /
>
> If this is happening during minimization then it should tell you that
> something is very very wrong with your starting structure. Do you really
> expect an atom to move by 30 angstroms during minimization? Take a careful
> look at the actual output, I bet you have some huge energy and consequently
> a huge force. Look at the RMS and GMAX entries and in particular the atom
> number of the atom with the maximum force that is printed. Then visualy
> inspect your starting structure and then perhaps you will see the problem.
>
> In addition are you certain you want a gas phase minimum? If so then fine
> but you have to realize that there is no reason why your protein and ligand
> should actually be stable in a vacuum... This is an aside however, firstly
> you need to fix the structural defects in your starting structure. If you
> can't find anything wrong here then carefully check the parameters you are
> using - do you have some equilibrium bond length set to some crazy long
> value?
>
> Good luck...
>
> Ross
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
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Received on Sun Jul 08 2007 - 06:07:26 PDT
