AMBER Archive (2009)

Subject: [AMBER] Problem in Nmode

From: Kshatresh Dutta Dubey (
Date: Mon May 18 2009 - 01:07:52 CDT

I am using mmpbsa for nmode calculation. I have successfully calculated
binding energy and generated snapshots. But during the n mode calculation it
is giving error
/usr/local/amber10/exe/sander -O -i -o sanmin_lig.1.out -c
../hyy_sti_lig.crd.1 -p ../ -r sanmin_lig.1.restrt not running

When i am inspecting the sanmin_lig.out file there is error

 NTXO ( 0) must be 1.

  (ntx0=0 is no longer supported)

 *** input error(s)

since file is generated by program then how will i
modify this error?
Best Regards
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