HEJ,
You may have close contacts of groups or atoms.... first get red of them and the do minimization...
> Date: Wed, 12 Oct 2011 18:34:25 +0530
> From: panchamlalgupta.gmail.com
> To: amber.ambermd.org
> Subject: [AMBER] please help me
>
> Hi........
> i was doing energy minimization heme bounded cytochrome P-450,
> with this minimization script
>
> Initial minimization of protein
> &cntrl
> imin=1,
> maxcyc=1000,
> ncyc=100,
> ntb=0,
> igb=1,
> cut=12,
> /
> after ligand replacement i have got many structure with diffrent
> orientations......
> when i have done energy minimization of them some structure is giving NaN
> and some structure is giving energy value after running to all step.........
>
> what should i do to get energy value for all the structure ? because finally
> i have to compare them
> plz help me...........
>
>
>
> pancham
> IIT DELHI
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Received on Wed Oct 12 2011 - 07:00:05 PDT
