Dear Mark,
many thanks for your suggestions!
Indeed adding of the [ pairtypes ] section seems to solve. Can I asky you
which is the difference between [ paitypes ] and [ nonbond_params ] for
intramolecular pair interactions? they look very similar:
[ pairtypes ]
; i j func V(c6) W(c12)
Hi,
This should be possible, e.g. with [pairs] on those particular atoms, or
perhaps with tabulated non-bonded interactions (unfortunately only
available with the group scheme)
Mark
On Thu, 16 May 2019 at 07:25, wrote:
>
> Dear gromacs members,
>
> I would ask you if in gromacs is possible to
Possibly
http://manual.gromacs.org/documentation/current/reference-manual/special/tabulated-interaction-functions.html
?
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
maybe I can add the following section in the itp file (only for the A and B
atom) and then vary the W(c12) factor
[ nonbond_params ]
; i j func V(c6) W(c12)
A B 1 0.22617E-02 0.74158E-06
if this is ok, it is very simple!
Can I define the func 1 for the atom A and B if for the system
Dear all,
by considering there is no response to my post, I suppose in gromacs there is
no way to solve exactly my problem.
Also if no exactly, has anyone a kind of suggestion to go in the direction of
my calcultation?
Many thanks in advance,
Anna
> Il 16 maggio 2019 alle 7.17
I have protein MD simulation file I want to find out protein water rdf with
coordination number. Can anyone help regarding this?
Thanks
On Thu, May 16, 2019, 10:55 wrote:
>
> Dear gromacs members,
>
> I would ask you if in gromacs is possible to add a control parameter on
> the Lennard-Jones
Dear gromacs members,
I would ask you if in gromacs is possible to add a control parameter on the
Lennard-Jones interactions.
For example we have two atoms A and B and the corresponding parameters;
sigma(A), eps(A), sigma(B), esp(B); then for the A-B interactions we have the
parameters
