On Dec 24, 2013, at 2:29 AM, Szilárd Páll pall.szil...@gmail.com wrote:
Just wondering, has anybody done a comparison with the Verlet scheme?
It could be useful to know whether it produces results consistent with
the 4.6 group scheme implementation or exhibits different behavior.
I updated
On 12/26/13, 4:52 PM, lloyd riggs wrote:
Yes I know what you mean, however when your looking over a unit cell and trying
to define a single molecule in the solvent (even as represented by the entire
solvent makup), does it properly alighn the energy based on the averidged zero
point. I ask,
On 12/27/13, 6:00 PM, Ali Alizadeh wrote:
Dear All users,
I have a question about calculation of potential energy for an especial
group. I know I had to
define an energy group in .mdp file. I forgot to do it. I want to know can
I extract this potential
energy by post processing or not? If
I got boared at one point and indexed everything, and was looking at total energy, but found if you look at any parameter (LJSR, etc...) for solvent they appear like sinusoidal...but was jsut in my brain equating these to potential energy, and assumed the OP was trying to look at only the DMSO
Dear sir,
congrats..and thank you very much for your kind replys..
I fitted some group also
I tried whatever possible ways
1.water and water oxygen
2.groups and total system also
Even that group and SDF space
Dear Justin,
Thank you very much for your reply.
One point, why useless??? You meant this potential calculation is useless?
On Sat, Dec 28, 2013 at 2:30 AM, Ali Alizadeh ali.alizadehmoja...@gmail.com
wrote:
Dear All users,
I have a question about calculation of potential energy for an
