Hi,
I am a new Amber user and have been trying to set up some
Thermodynamic Integration calculations using Amber9. I tried tutorial
A6 (PKa calculations using TI) but it does not seem to work. When I
try to run it serially I get the following error message :
numgroup must be 2 if icfe is set
*** input error(s)
However when I run using -ng (making groupfiles as specified in tutorial )
option and sander(MPI) it gives the following error:
Error: specified more groups ( 2 ) than the number of
processors ( 1 ) !
inspite of specifying 2 processors through -np 2 option
I am not sure where I am going wrong. If anyone can give some hints that
would be great.
thanks
Sadhna
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Received on Fri Oct 03 2008 - 05:10:36 PDT
