prepare error

Just Got Here

2:46:58 AM PDT - Tue, Oct 6th 2015

Hi,

I am trying to run prepare on an enzyme-substrate complex and whatever I do I am getting the same error message:

0: pre_misfit: vector too small 9002

Is there anybody has an idea what to do and how to solve the problem?

My input is:

.

.

.

prepare

  system legumain

  source  leg_inh.pdb

  counter 7 Na

  grid 24 0.5                  

  touch 0.24                   

  expand 0.10                  

  center; orient

  solvate                      

  periodic

  ignore

  update lists

  free

  new_top new_seq

  new_rst

  write legumain_init.pdb

  write legumain_em.rst

end; task prepare

Thanks,
Brigitta

Clicked A Few Times

5:10:23 PM PST - Tue, Mar 1st 2016
Can you share leg_inh.pdb?

Forum >> NWChem's corner >> Running NWChem