On 6/7/13 10:33 AM, Steven Neumann wrote:
It is stated in manual that tables must always contain 7 columns with a
meaningful data (i.e. no zeros). must be entered in all columns.
That may be an erroneous statement. Within very short distances, you will have
nearly infinite forces, so zeroes
It is stated in manual that tables must always contain 7 columns with a
meaningful data (i.e. no zeros). must be entered in all columns.
The example of table6-12.xvg involves xeros until 0.04. How come?
I want to cut my potential at some point to zero - can I put zeros or shall
I specify some value
On Fri, Jun 7, 2013 at 1:53 PM, Justin Lemkul wrote:
>
>
> On 6/7/13 8:21 AM, Steven Neumann wrote:
>
>> Thank you.
>> Another question... I specify in my table functions e.g. g(x) and h(x) and
>> it is written that I need to setup parameters C6 and C12. But where I
>> should specify them? In :
>
On 6/7/13 8:21 AM, Steven Neumann wrote:
Thank you.
Another question... I specify in my table functions e.g. g(x) and h(x) and
it is written that I need to setup parameters C6 and C12. But where I
should specify them? In :
[ atomtypes ]
;name at.num mass charge ptype V(c6) W(c12)
O 8 15.99940
Thank you.
Another question... I specify in my table functions e.g. g(x) and h(x) and
it is written that I need to setup parameters C6 and C12. But where I
should specify them? In :
[ atomtypes ]
;name at.num mass charge ptype V(c6) W(c12)
O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06
or
[ nonbon
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
Thank you, just getting into this. I just dont understand why they start
from x=0.04? Why not 0.02 or sth else?
Steven
On Fri, Jun 7, 2013 at 11:36 AM, Mohan maruthi sena
wrote:
> Hi Neumann,
> You can use tabulated potential option in
> gromacs. Please check the s
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 wrote:
> Dear Gmx Users,
>
> I want to
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 t
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