Re: [AMBER] Immediate Postdoctoral Position Opening In Dr. Khaled Barakat’s Lab, Faculty Of Pharmacy, University Of Alberta

From: Ayesha Fatima <>
Date: Tue, 21 Jul 2015 15:26:02 +0800

Dear Dr. Marwan
I hope all is well. Are you still doing post-doc? i have done some qm/mm
using pm6. now i want to find the binding energy. i used file given in the
manual with a few modifications as suggested. I have been unable to run it
as it keeps giving me CalcError sander failed prmtop. any possible reason
for the problem? the mdins are created and i checked them. what is the
correct value for "nsnb"? default is 9999. would updating the amber be
helpful? do you know the patch for the error message? can you direct me to
thanks again
Take care
AMBER mailing list
Received on Tue Jul 21 2015 - 00:30:02 PDT
Custom Search