Dear All
I have a situation that I am simulating rna molecule in a TIP3PBOX using
ff02 force field and salt libraries ionsjc_tip3p. While equilibration there
is a protocol PMEMD that has input file as shown below. Now if i use the
flag ipol=1 in all my sander input files the simulation crashes.
Now two options
1) I tried to skip this stage then got trouble when in last step of
minimization when i have no constrains on the RNA molecule.
2) if i turn off the flag igb=0 then it kills my periodic boundary
conditions of the solvation box.
Kindly suggest how can i run md without PME.
With Regards,
Abhishek Singh
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jul 06 2008 - 06:07:31 PDT
