[gmx-users] updates about ACPYPE

[yunshi11 .]

Hi Alan,

Is this Rev: 403? And does the --gmx45 still compatible with gromacs5
(although gromacs says its version 5 is mostly backward compatible with
version 4)?

On Sat, Aug 30, 2014 at 8:40 PM, Alan <alanwilter at gmail.com> wrote:

> Dear community,
>
> Many thinks for all of you who uses ACPYPE and my sincere apologises for
> those who have been facing issues when running ACPYPE in “amb2gmx” module
> to convert to Gromacs files with Amber Forcefields 12SB and 14SB.
>
> I am aware of this issue for more than a year, since AmberTools13 were
> released.
>
> The problem is simple: Amber new forcefields introduced new atom types
> whose names start with a digit, and Gromacs does not accept them. The
> simply solution is to prefix these atom types with any letter.
>
> I am really sorry for not doing it straightforward a year ago. Mostly lack
> of time to consider some further implications, mainly how/if Gromacs  would
> handle these new FF12SB and FF14SB, which is still an open question.
>
> So, for downloading or updating ACPYPE, please have a look at:
>
> https://code.google.com/p/acpype/
>
> Install anew:
> svn checkout
>
> http://ccpn.svn.sourceforge.net/svnroot/ccpn/branches/stable/ccpn/python/acpype
> acpype
>
> or simply (for those who already have ACPYPE):
> svn update
>
> Many thanks,
>
> Alan
> --
> Alan Wilter SOUSA da SILVA, DSc
> Bioinformatician, UniProt
> European Bioinformatics Institute (EMBL-EBI)
> European Molecular Biology Laboratory
> Wellcome Trust Genome Campus
> Hinxton
> Cambridge CB10 1SD
>  United Kingdom
> Tel: +44 (0)1223 494588
> --
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