Package: tinker Version: 4.1 Revision: 1 Source: ftp://dasher.wustl.edu/pub/%n.tar.gz SourceDirectory: %n Source-MD5: 5d02d9ae2964b232b2edcbd5ef3c478e BuildDepends: g77 PatchScript: << cp apple/OSX-gnu/*.make source/. cp apple/OSX-gnu/*.f 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: << 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