Hi Eric,
Many thanks. Enjoy Bristol. The School of Chemistry was my alma mater. Fond memories.
All the best
George
> On 25 Sep 2017, at 12:29, Eric Lang <eric.lang.bristol.ac.uk> wrote:
>
> Hi George,
>
>
> This is not surprising as using CpHMD all the Glu and Asp residues chosen to be titrable will become neutral and the His residues will become positively charged (You have probably renamed them AS4, GL4 and HIP in your PDB). This is explained in the Mongan paper for example.
>
>
> Cheers,
>
>
> Eric
>
>
> --
>
> Eric Lang
>
> BrisSynBio Postdoctoral Research Associate Modelling
> Adrian Mulholland's Research Group
> Centre for Computational Chemistry
> School of Chemistry - University of Bristol
> Bristol BS8 1TS - United Kingdom
>
>
> ________________________________
> From: George Tzotzos <gtzotzos.me.com>
> Sent: 24 September 2017 18:41
> To: AMBER Mailing List
> Subject: [AMBER] CpHMD: seeking clarification
>
> Setting up two distinct simulations (a) conventional MD and (b) CpHMD for and identical solute using parameters for EWALD and TIP3P water, the unperturbed charges of the units were:
>
> -9 when using the ff14SB force field (conventional MD) and
> -1 when using leaprc.constph (CpHMD)
>
> As my experience with CpHMD is rather limited, I’d be grateful for any clarifications on this issue
>
> Many thanks in advance
>
> George
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 25 2017 - 08:00:02 PDT
