Update of /cvsroot/fink/dists/10.2/unstable/main/finkinfo/sci
In directory sc8-pr-cvs1:/tmp/cvs-serv5306
Added Files:
tinker-3.9-1.info
Log Message:
New pkg from tracker
--- NEW FILE: tinker-3.9-1.info ---
Package: tinker
Version: 3.9
Revision: 1
Source: ftp://dasher.wustl.edu/pub/%n.tar.Z
SourceDirectory: %n
Source-MD5: f7179927ea91417a46e974f9e2e6d738
BuildDepends: g77
PatchScript: <<
cp linux/gnu/*.make source/.
chmod +x source/*.make
<<
CompileScript: <<
cd source; ./compile.make
cd source; ./library.make
cd source; ranlib libtinker.a
cd source; ./link.make
mkdir -p bin
cd source; ./rename.make
cd source; rm -f *.o
<<
InstallScript: <<
rm -R -f %p/share/%n
mkdir -p %i/share
mkdir -p %i/share/%n
cp -R * %i/share/%n/.
mkdir -p %i/share/doc/%n
cp -R %i/share/%n/doc/* %i/share/doc/%n/.
mkdir -p %i/etc/profile.d
echo "set path = ( %p/share/%n/bin \$path )" > %i/etc/profile.d/%n.csh
echo "PATH=%p/share/%n/bin:\$PATH" > %i/etc/profile.d/%n.sh
echo "export PATH" >> %i/etc/profile.d/%n.sh
chmod 755 %i/etc/profile.d/%n.*
<<
Description: TINKER molecular modeling software package
DescDetail: <<
The TINKER molecular modeling software is a complete and general package for molecular
mechanics and dynamics, with some special features for biopolymers. TINKER has the
ability to use any of several common parameter sets, such as AMBER94/96, CHARMM27,
MM2(1991), MM3(2000), OPLS-AA and OPLS-UA. Parameter sets for other standard force
fields such as UFF, ENCAD, MMFF and MM4 are under consideration. In addition, we are
actively developing our own TINKER force field based upon polarizable atomic multipole
electrostatics.
The TINKER package includes a variety of novel algorithms such as a new distance
geometry metrization method that has greater speed and better sampling than standard
methods, Elber's reaction path methods, several of our Potential Smoothing and Search
(PSS) methods for global optimization, an efficient potential surface scanning
procedure,
a flexible implementation of atomic multipole-based electrostatics with explicit
dipole
polarizability, a selection of continuum solvation treatments including several
variants
of the generalized Born (GB/SA) model, an efficient truncated Newton (TNCG) local
optimizer,
surface areas and volumes with derivatives, a simple free energy perturbation
facility,
normal mode analysis, minimization in Cartesian, torsional or rigid body space,
velocity
Verlet stochastic dynamics, an improved spherical energy cutoff method, Particle Mesh
Ewald
summation for partial charges and regular Ewald for polarizable multipoles, a novel
reaction
field treatment of long range electrostatics, and much more.
http://dasher.wustl.edu/tinker/
<<
License: Restrictive
Maintainer: W. G. Scott <[EMAIL PROTECTED]>
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