Re: [AMBER] GAFF and NME, ACE terminal res

From: Jio M <>
Date: Thu, 16 Jul 2009 05:29:08 +0100

Dear AMBER users,
Thanks Francois for reply .
one thing more I want to know that, I didnt mention clearly earlier (sorry for that), can I use the constraint charges in first RESP fitting mentioned in tutorial for NMe and ACE i.e.
N -.4157
H .2719
C -.1490
H .0976
H .0976
H .0976
 net charge 0
similarly for ACE
after this the charges so derived on residues I want to use the residues to be later saved as prmtop file using GAFF.


> I am new to AMBER though I was going through Advanced Amber tutorial  Tutorial 1 using dye and linker.

Be aware there are several inconsistencies in this tutorial.

> I want to make same type of residues to be protected by NMe (for C  terminal) or ACE(N terminal). pls clarify the following:
> 1) can I use GAFF for these residues to be used later and making prmtop file.

This depends on the structure you are going to study. If you want to develop a fragment // a component of a protein or a nucleic acid (i. e. a modified nucleotide or unusual amino acid), you should not use GAFF & you should use ff99SB (or ff03; for proteins only).

If your structure is organic you could indeed use GAFF.

> 2) I cannot use other than HF/631-G* method to optimise. the charges
> that I will use, during RESP fit, for NMe and ACE (as given in
> tutorial) are actually derived by optimising amino acids by HF/631-G*
> method also.

Just forget it: the HF/6-31G* or HF/6-31G** theory level (TL) was used in the Amber force field topology databse construction. You do not need MP2 correction or DFT in the particular cases presented.

> but for GAFF parameters have been derived by using MP2/631-G (will this
> effect the charges so derived by HF method during simulation). this is
> confusion pls clarify it whether I can use GAFF or not or  I have
> misunderstood the things

Do not mix up the TL used in force field paremeter developement & that used in charge derivation. Here, we talk about charge derivation and using HF/6-31G*//HF/6-31G* (or HF/6-31G*//HF/6-31G**) is perfect for GAFF or ff99SB; [for ff03 you need to use B3LYP/cc-pVTZ SCRF(IEFPCM,solvent=Ether)//HF/6-31G**]

For ff99SB or more generally ff94, please read:
Cieplak et al. Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins. J. Comput. Chem. 1995, 16, 1357.

For ff03, see:
Duan et al. A Point-Charge Force Field for Molecular Mechanics Simulations of Proteins Based on Condensed-Phase Quantum Mechanical Calculations. J. Comput. Chem. 2003, 24, 1999.

Finally, I suggest you to read as well: where charge derivation is carried out accordingly to what was done in the Amber force field topology database (Cieplak et al. J. Comput. Chem. 1995, 16, 1357).

regards, Francois

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Received on Thu Jul 16 2009 - 01:08:50 PDT
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