CCL: Release of R.E.D. Server 2.0

[FyD <fyd~!~q4md-forcefieldtools.org>]

 Sent to CCL by: FyD [fyd : q4md-forcefieldtools.org]
 Dear Rick Venable,
 R.E.D. means RESP and ESP charge Derivation.
The R.E.D. Tools and R.E.D. Server do not only deal with _RESP_
 charges but with _ESP_ charges using various algorithms used in MEP
 computation. And ESP charges are used in FFs different from AMBER
 FFs...
 Then, charge derivation is the first step - charge validation is done
 in a second step.
 See http://www.ncbi.nlm.nih.gov/pubmed/20574571 & references
 cited herein.
 This is why we wrote
"R.E.D. Server is a web service designed to automatically derive
 RESP
 and ESP charges, and to build force field libraries for new
 molecules/molecular fragments. R.E.D. Server provides to computational
 biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field
 based
 biological studies the software and hardware required for charge
 derivation and force field library building."
 regards, Francois
>  Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]"
>  [venabler!=!nhlbi.nih.gov]
> Given that RESP/ESP methods are **not** used for the development of
>  CHARMM force fields (a fragment approach similar to OPLS is used),
>  the compatibility of molecules with RESP-based charges with the rest
>   of the CHARMM force fields is somewhat questionable.  The use of
>  other approaches, notably the CHARMM General force field (CGenFF),
>  is recommended instead of ad hoc web servers for extending the
>  CHARMM force field to new molecules.
> I did not see anything on the q4md site which discussed this, or
>  that gave any hints about validation of the molecular descriptions
>  produced in the context of CHARMM and its distributed force fields.
>  --
>  Rick Venable     5635 FL/T906
>  Membrane Biophysics Section
>  NIH/NHLBI Lab. of Computational Biology
>  Bethesda, MD  20892-9314   U.S.A.
>  (301) 496-1905   venabler AT nhlbi*nih*gov
> On 11/4/10 5:50 AM, "Barry Hardy barry.hardy*o*vtxmail.ch"
>  <owner-chemistry**ccl.net> wrote:
>  Sent to CCL by: FyD [fyd]*[q4md-forcefieldtools.org]
>  Dear All,
>  I am pleased to announce the release of R.E.D. Server 2.0.
>  See http://q4md-forcefieldtools.org/REDS/.
>  R.E.D. Server is a web service designed to automatically derive RESP
>  and ESP charges, and to build force field libraries for new
>  molecules/molecular fragments. R.E.D. Server provides to computational
>  biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based
>  biological studies the software and hardware required for charge
>  derivation and force field library building.
>  See http://q4md-forcefieldtools.org/REDS/faq.php
>    &  http://q4md-forcefieldtools.org/REDS/news.php