NEB QM/MM calculation. Topology error

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Just Got Here
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I was attempting to run NEB/QMmm calculations and made an input file just as it is in the example (ClOH), but my system is much more bigger (93 qm atoms and 6561 mm atoms (protein and water molecules)). The calculation stops with such an error^

0: Error opening topology file 2

The file exists and is named after the system's name. The error occures before .cmd and .out file for the xyz_end.rst (end NEB point) are written. I have tried to increase the msa up to 512000. But that didn\t give any positive results.

Could anyone help me, please?

Thanks in advance

Just Got Here
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there is two possible reasons,one is your topology file is error another you input is error leading to error read topology file
  I'm having some trouble running a QM/MM optimization on a system of a large protein.
I just simplify it into a smaller system that ATP interacted with the surrounding of the residues.I define the ATP segment as qm region and the rest as mm region.
  First,I take a task of prepare

Here is the input file,pre.nw:
start reac Media:Example.ogg

permanent_dir ./perm
scratch_dir ./data

charge -2

source atp.pdb
new_top new_seq
modify segment 952 quantum
update lists
write reac_ref.rst
write reac_ref.pdb

task prepare

   Then, I use the and reac_ref.rst files obtaining from the prepare task to make optimization.I possibility set some parameters smaller so that it can quickly verify.

The input file of optimization is showing below,opt.nw:
start reac

permanent_dir ./perm
scratch_dir ./data

system reac_ref

  • library "6-31G"

xc b3lyp

bqzone 20.0
region qm mm
maxiter 10 1000
ncycles 2
density espfit
xyz foo

task qmmm dft optimize

read reac_ref.rst
write reac_opt.pdb

task prepare

The errors in the output file like this:

 Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 0.00 0
Stack Space remaining (MW): 12.99 12989676

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2625.3970221245 -6.58D+03 1.64D+01 1.78D+01 216.4
Nuclear repulsion energy = 3949.30625746002
Bq nuclear interaction energy = 5.09231130369664
WARNING: error on integrated density = 0.11D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 2 -2282.8510692315 3.43D+02 4.07D+00 9.39D+02 247.5
Nuclear repulsion energy = 3949.30625746002
Bq nuclear interaction energy = 5.09231130369664

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