[gmx-users] Bug/typo in ffG53a5/ffG53a6.rtp

[Justin A. Lemkul]

Hi all,

I have noticed that there is a problem with the NH2 directive in ffG53a5.rtp and 
ffG53a5.rtp.  The following lines are incorrect:

  [ impropers ]
     -C -O N -CA gi_1
      N  H H  -C gi_1

They refer to the H atoms by type, not name.  They should instead read:

  [ impropers ]
     -C -O N -CA gi_1
      N  H1 H2  -C gi_1

If the user runs pdb2gmx on a structure containing NH2 they will get a fatal error:

"Atom H not found in residue 17 while adding improper"

I find that this typo has been present at least since version 3.3, and remains 
in version 4.0.5.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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