On 6/7/13 7:36 AM, Steven Neumann wrote:
Thank you, just getting into this. I just dont understand why they start
from x=0.04? Why not 0.02 or sth else?
You can start the table from whatever value of x that you like, but at a certain
point, it is unlikely that particles ever come that close, given normal
repulsive potentials.
-Justin
On Fri, Jun 7, 2013 at 11:36 AM, Mohan maruthi sena
<maruthi.s...@gmail.com>wrote:
Hi Neumann,
You can use tabulated potential option in
gromacs. Please check the site given below:
http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials
Thanks,
Mohan
On Fri, Jun 7, 2013 at 3:38 PM, Steven Neumann <s.neuman...@gmail.com
wrote:
Dear Gmx Users,
I want to specify a table to mdrun for non bonded parameters. I wish to
set
it up for all atoms with same potential. Is there any example of the
table
like this? I want use my specific potential so table should have two
columns: X distance [nm] and Y Potential energy {kJ/mol]. Is that right?
How can I tell gromacs to use it for all interactions?
Thanks
Steven
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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