AMBER Archive (2005)

Subject: AMBER: MM_PBSA !

From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Sun Jun 26 2005 - 07:43:18 CDT

I have one doubt about the mm_pbsa script. I am trying to generate the
snapshots from my trajectory.

The relevant part of my input file is:
-----------------------
BOX YES
NTOTAL 28675
NSTART 1
NSTOP 5
NFREQ 1

NUMBER_LIG_GROUPS 1
LSTART 3130
LSTOP 3207
NUMBER_REC_GROUPS 1
RSTART 1
RSTOP 3129
----------------------------
I am getting the following error message:

Something wrong with NGR 3130 3129

Actually in the AMBER directory
$AMBERHOME/src/mm_pbsa/Examples/01GenerateSnapshots
if I change mm_pbsa.in from NUMBER_REC_GROUPS 2 to 1
and delete the last two RSTART and RSTOP, I get the same error
message.

Can anyone point out my mistake?

regards,

         Pradipta

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