I need to simulate the vanadium ion. so plz help me to sort out this problem.
thanks in advance
If you do not find the parameters for vanadium, you could try to develop
them using experimental physical chemistry properties of the ion and MD
simulations.
In the following reference you can find a suitable method to develop
them that worked for me in the development of Pb and Cd ion parameters:
Alexandre S. de Araujo,*,† Milton T. Sonoda,† Oscar E. Piro,‡ and
Eduardo E. Castellano, "Development of New Cd2+ and Pb2+ Lennard-Jones
Parameters for Liquid Simulations", J. Phys. Chem. B 2007, 111, 2219-2224
I also manually done one topology file! I also attached the file.
Cheers
Thanks Mr. Razzokov
for your help. i will try to use your file as well as trying to build a topology file.
Thanks in advance for your replies.
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