From owner-chemistry@ccl.net Thu May 29 01:24:00 2014 From: "wai-to chan wai-to.chan[#]alumni.uoguelph.ca" To: CCL Subject: CCL: problem with gaussrate Message-Id: <-50123-140529000446-9203-ggSUbLwqKNnxTUQE7yTpPQ[*]server.ccl.net> X-Original-From: wai-to chan Content-Type: multipart/alternative; boundary=001a11346dde2dd67304fa8207d3 Date: Thu, 29 May 2014 00:04:39 -0400 MIME-Version: 1.0 Sent to CCL by: wai-to chan [wai-to.chan:_:alumni.uoguelph.ca] --001a11346dde2dd67304fa8207d3 Content-Type: text/plain; charset=UTF-8 I have no experience with GAUSSRATE-2009. Just wonder if this observation can help you to identify the error of your installation. The error messages shown in the output from execution of the installation procedure indicate failure to locate the header file required to run the program in MPI parallel mode. Looks like you already answered no to the question over the use of VTST. But the statement that follows the question seems to indicate that GAUSSRATE can only run in MPI mode. Not knowing the program I presume that means parallel jobs of GAUSSRATE run would not be compatible with different models. Parallel G09 jobs for instance only run over the symmetric multiprocessor model not MPI (but I could be wrong). I also presume whichever model the system you are using supports shouldn't matter so long as you choose to run your jobs in serial mode on a single cpu. Wai-To Chan --001a11346dde2dd67304fa8207d3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
=C2=A0 I have no experi= ence with GAUSSRATE-2009. Just wonder if
this observation can help you = to identify the error of your installation.

=C2=A0 The=C2=A0 = error messages shown in the output from execution of
the installation procedure indicate failure to locate the header
<= /div>file required to run the program in MPI parallel mode. Looks like
<= /div>you already answered no to the question over the use of VTST.
But the statement that follows the question seems to indicate that
GAUSSRATE can only run in MPI mode.=C2=A0 Not knowing the program
I presume that means parallel jobs of=C2=A0 GAUSSRATE run would not = be
compatible with different models. Parallel G09 jobs for instance
=
=C2=A0only run over the symmetric multiprocessor model
n= ot MPI (but I could be wrong).=C2=A0 I also presume whichever model
the system you are using supports shouldn't matter so long as you
choose to run your jobs in serial mode on a single cpu.

Wai-To Chan
--001a11346dde2dd67304fa8207d3-- From owner-chemistry@ccl.net Thu May 29 07:02:00 2014 From: "Prija Ponnan prija.ponnan ~ gmail.com" To: CCL Subject: CCL: Protein-ligand interaction study in orphan receptors Message-Id: <-50124-140529065548-1470-TTv3DcpCgZwBb8M8qdVVzQ]![server.ccl.net> X-Original-From: Prija Ponnan Content-Type: multipart/alternative; boundary=047d7b677d362e3e2d04fa87c573 Date: Thu, 29 May 2014 16:25:02 +0530 MIME-Version: 1.0 Sent to CCL by: Prija Ponnan [prija.ponnan|,|gmail.com] --047d7b677d362e3e2d04fa87c573 Content-Type: text/plain; charset=UTF-8 Hello Group members. How to study computationally protein-ligand interactions in orphan receptors(receptors with unidentified endogenous ligands) when experimentally ligand binding is proved. Thank you Prija Ponnan --047d7b677d362e3e2d04fa87c573 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hello Group members.=C2=A0

How to study= computationally protein-ligand interactions in orphan receptors(receptors = with unidentified endogenous ligands) when experimentally ligand binding is= proved.


Thank you

Prija Pon= nan=20
=C2=A0
--047d7b677d362e3e2d04fa87c573--