diff options
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/pdbmat/metadata.xml | 26 |
1 files changed, 13 insertions, 13 deletions
diff --git a/sci-chemistry/pdbmat/metadata.xml b/sci-chemistry/pdbmat/metadata.xml index 3186389b9279..d9ad115f4e77 100644 --- a/sci-chemistry/pdbmat/metadata.xml +++ b/sci-chemistry/pdbmat/metadata.xml @@ -6,19 +6,19 @@ <name>Gentoo Chemistry Project</name> </maintainer> <longdescription> -A fortran program in which Tirion's model (also called the Elastic Network -Model) is implemented. Within the frame of this model, atoms (particles) -less than cutoff (angstroms) away from each others are linked by springs of -same strength. Alternatively, a list of interacting atoms can be given to the -program. -Requirements: a file with the coordinates of the system, in PDB (Protein Data -Bank) or "x y z mass" format. + A fortran program in which Tirion's model (also called the Elastic Network + Model) is implemented. Within the frame of this model, atoms (particles) + less than cutoff (angstroms) away from each others are linked by springs of + same strength. Alternatively, a list of interacting atoms can be given to the + program. + Requirements: a file with the coordinates of the system, in PDB (Protein Data + Bank) or "x y z mass" format. -Output: the hessian (the mass-weighted second derivatives of energy matrix), -in the "i j non-zero-ij-matrix-element" format. + Output: the hessian (the mass-weighted second derivatives of energy matrix), + in the "i j non-zero-ij-matrix-element" format. -Diagstd, a fortran program with a standard diagonalization routine, can next -be used in order to obtain the corresponding normal modes of the system. If -the system is large, the RTB approximation can prove usefull (see below). -</longdescription> + Diagstd, a fortran program with a standard diagonalization routine, can next + be used in order to obtain the corresponding normal modes of the system. If + the system is large, the RTB approximation can prove usefull (see below). + </longdescription> </pkgmetadata> |