Re: [AMBER] solvate with crystal water

From: David A Case <case.biomaps.rutgers.edu>
Date: Thu, 14 Apr 2011 12:30:59 -0400

On Thu, Apr 14, 2011, Jason Swails wrote:

> Based on your test.pdb, I'm actually surprised that it ever worked. The
> hydrogens all have weird names that don't conform to the PDB standards
>
> (2HB, 3HB, 1HG2, etc.) where they should be (HB2, HB3, HG12, etc.)

These are not "weird" names, they just correspond to PDB version 2, rather
than the (current) version 3 standard. LEaP and other amber tools should
accept the older format just fine.

...dac


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Received on Thu Apr 14 2011 - 10:00:02 PDT
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