Re: [AMBER] Specifying a particular angle in ptraj when there is more than one residue with the same residue number

From: David A Case <case.biomaps.rutgers.edu>
Date: Thu, 13 Mar 2014 22:08:58 -0400

On Thu, Mar 13, 2014, Sajeewa Pemasinghe wrote:
>
> The problem is, due to system being very large, residue numbers repeat
> after 9999.

No, this is not true. Residue numbers in Amber keep going, never repeat.

You might (?) be looking at the values in PDB-format files. Those
number appear to repeat, since only 4 columns are allowed in the residue
number format. But that is an encoding issue: the residue numbers
inside the code keep increasing (at least until you get past two billion
residues....)

...dac


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Received on Thu Mar 13 2014 - 19:30:02 PDT
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