| 11:36:53 AM PDT - Wed, Apr 23rd 2014 |
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(Posted for Saeed that is having trouble using this website)
I am new with both the NWCHEM and molecular dynamics
calculations. I want to simulate TiO2 in the crystalline state. I have
written .par file for Ti and O atoms using literature data which just
include electrostatic and van der Walls parameters and not the bond or
angle parameters. This is because I found that in this ionic system we
do not need to define parameters for bond, angle and etc. I have
written .pdb file using crystalline structure data. I have also
included just the name of my single segment in a .seq file to avoid
automatic inclusion of solvent by the software. The .frg, .sgm, .rst
and .top files were generated using prepare task. Of course, in the
.top and .rst file generation, the bond, angle and etc. definitions
were deleted from .sgm file as it was urged before. Unfortunately when
I want to run a classical molecular dynamics simulation using these
.rst and .top files, I get that "EOF was encountered in the topology
file". Of course, out file just show error that "* 0: Error in
number of solute fractions 0". Hereby I would like to help me to
overcome this problem. All files are attached too. Please let me know
if you need more information.
Saeed
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