AMBER Archive (2008)

Subject: AMBER: thermodynamic integration with Amber9

From: Sadhna Rana (srana_at_biochem.wustl.edu)
Date: Thu Oct 02 2008 - 10:12:47 CDT

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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