Hello everyone,
I am using 3D-RISM for thermodynamics study of a protein. I use certain
(say 10) number of frames with MPI version of RISM but due to convergence
problem it fails at any frame in between. When I again submit the job, it
fails at some other frame where it ran successfully last time. I don't
understand how to control convergence in 3D-RISM. I also tried with smaller
step size of numerical solver. If anyone could help, I will be thankful.
Thanks.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 23 2017 - 23:30:03 PDT
