On 4/30/13 6:10 AM, Nikunj Maheshwari wrote:
Thanks Justin. I know that using -ignh will solve the problem. But I was
just curious because I got the same error message ("Fatal error: Atom HD1
in residue HIS 65 was not found in rtp entry HISE with 17 atoms while
sorting atoms. ") when I used OPLS, this time it was His 65.
So I used -his option in pdb2gmx and got the following options to choose
Which HISTIDINE type do you want for residue 65
0. H on ND1 only (HISD) #Works. total charge= -17.000
1. H on NE2 only (HISE) # Error
2. H on ND1 and NE2 (HISH) #Works. total charge= -16.000
3. Coupled to Heme (HIS1) #Works. total charge= -17.000
So shall I go ahead with any of the option except 1, or use -ignh?
In this case, pdb2gmx is detecting that you should have epsilon-protonated
histidine at His65, but the proton is at the delta position, so there is a
conflict. HISD and HISH work because they both should have a proton on ND1.
-Justin
On Tue, Apr 30, 2013 at 3:33 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 4/30/13 2:59 AM, Nikunj Maheshwari wrote:
Dear all,
I got an error while using pdb2gmx command (pdb2gmx -f 123.pdb -o
output.gro)
I used 13. GROMOS 53a6 force field
"Fatal error:
Atom HA in residue GLU 1 was not found in rtp entry GLU with 12 atoms
while
sorting atoms.
For a hydrogen, this can be a different protonation state, or it
might have had a different number in the PDB file and was rebuilt
(it might for instance have been H3, and we only expected H1 & H2).
Note that hydrogens might have been added to the entry for the N-terminus.
Remove this hydrogen or choose a different protonation state to solve it.
Option -ignh will ignore all hydrogens in the input."
So I used -glu option in pdb2gmx (pdb2gmx -f 123.pdb -o output.gro -glu)
I get the following options.
Which GLUTAMIC ACID type do you want for residue 1
0. Not protonated (charge -1) (GLU)
1. Protonated (charge 0) (GLUH)
Both options give the same error as before.
The same error occurs for HB1 as well.
Will I have to edit the pdb or rtp file? Or any other suggestions?
Read the error message again; it tells you what to do.
Consider what you're doing - you're supplying a united-atom force field
with an all-atom structure. The chosen parameter set doesn't have explicit
hydrogens on nonpolar groups. Hence pdb2gmx complains that you're giving
it atoms it doesn't understand. Use of -ignh solves this issue, which is
precisely what the error message is telling you.
-Justin
--
==============================**==========
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Department of Biochemistry
Virginia Tech
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Virginia Tech
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http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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