[gmx-users] IRIX PROBLEMS

[Raj Badhan]

In reply to David response, thank you for replying and giving me 
some clue to the problems!

If I am unable to run EM in parallel, how would I run this?
What I mean to ask, is that if I ran this on a single processor, and 
then with the output used that to solvate/full MD sim. the software 
would complain that the input files were made for a single node 
when I request the simulation to run on multiple processors. How 
would I overcome this?
Is there any way to transfer everything I do upto the point of the 
final simulation from a single processor machine to the 
supercomputer and run the program with say 8 or 16 processors?
Also, they have installed the double precision version, which I 
believe is only required under certain circumstances, could this 
cause any problems?
Many thanks to you all for your assistance.

Raj Badhan
Postgraduate researcher
School of Pharmacy and Pharmacetical Science
The University of Manchester
Manchester, UK.