AMBER Archive (2009)

Subject: Re: [AMBER] (no subject)

• Previous message: Jordan Monnet: "Re: [AMBER] problem of mm_pbsa"
• In reply to: Ross Walker: "RE: [AMBER] (no subject)"
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On Fri, Aug 07, 2009, Ross Walker wrote:
>
> It looks like the hydrogen naming for LEU residue 1 in your pdb file does
> not follow the format for terminal residues correctly. Quick fix is to
> remove all the H's from this residue and then let Leap add them back in.

Ross' workaround is OK, but this looks like a bug in tleap(?). The hydrogen
naming for your terminal residue is indeed correct for the old (pdb version 2)
pdb format. I don't know whether this will get fixed, since I think we
now do the "right thing" for pdb format 3 files.

....dac

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• Previous message: Jordan Monnet: "Re: [AMBER] problem of mm_pbsa"
• In reply to: Ross Walker: "RE: [AMBER] (no subject)"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]