Hi Sikander,
this is actually a gromacs question and should be on the gromacs list
:-) Anyway, I think gromacs takes the forces as they are from the table
(an interpolates for intermediate values) for the simulation, which is
why your struct. properties do not change. Your total potential energy
however is probably wrong. Also you should see a warning at the
beginning of the simulation if your force deviates from the potential
given in the table.
Cheers
Sebastian
Hi
I have a doubt regarding use of table in CG MD Simulations. When one
uses table for pair potentials to perform Coarse-Grained MD
simulations in Gromacs, one specifies potential as well as force
values in table. Does Gromacs actually use the force values from the
table or it just uses potential values and then differentiate it to
compute force on its own?
This may sound weird question, but I have lately observed that, if I
change the forces in table keeping the potential values to be the
same, I get the same structural properties such as density profile in
nano-channel.
thanks
sikandar
--
You received this message because you are subscribed to the Google
Groups "votca" group.
To post to this group, send email to [email protected].
To unsubscribe from this group, send email to
[email protected].
For more options, visit this group at
http://groups.google.com/group/votca?hl=en.
--
This email was Anti Virus checked by Astaro Security Gateway.
http://www.astaro.com
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To post to this group, send email to [email protected].
To unsubscribe from this group, send email to
[email protected].
For more options, visit this group at
http://groups.google.com/group/votca?hl=en.
