Hi,
How to do the simulation with a system which contains innumerable hydrogen(water) bonds, I can try with ‘Dreiding force field’ but in that case how would I assign the hydrogen bonds. I have read the manual but I am not getting how to do that. Can any one please send me one input script with explanation, or explanation with example.
Waiting for quick reply.
Thank you,
Sukanta
IIT Kharagpur.
Hi,
How to do the simulation with a system which contains innumerable
hydrogen(water) bonds, I can try with 'Dreiding force field' but in that
case how would I assign the hydrogen bonds. I have read the manual but I am
not getting how to do that. Can any one please send me one input script with
explanation, or explanation with example.
hydrogen bonds are usually just a side effect of the force field
parameterization and don't need to be assigned.
before worrying about hydrogen bond assignments,
have you decided what force field overall to use?
what type of molecules are you looking at?
what water potential?
remember in classical MD there is never just "the one solution(tm)",
but a large selection of possibilities that will never fit perfectly,
but some will fit better than others.
Waiting for quick reply.
isn't this a contradiction in terms?
axel.