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Pakket: molds (0.3.1-2 en anderen)

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Semi-empirical electronic structure and molecular dynamics

MolDS is a semi-empirical electronic structure and molecular dynamics package.

Features includes:

 * Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
 * Excited States via Single Configuration Interaction (CIS)
 * Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
 * Pairwise Distance Directed Gaussian (PDDG) correction to PM3
   (PM3/PDDG)
 * Single-Point, geometry optimization, Molecular Dynamics (MD),
   Monte-Carlo (MC) and  Polymer Molecular Dynamics (RPMD) type of
   calculations

MolDS currently ships parameters for the elements H, C, N, O, and S.

Andere aan molds gerelateerde pakketten

  • depends
  • recommends
  • suggests
  • enhances

molds downloaden

Pakket downloaden voor alle beschikbare platforms
Platform Versie Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 0.3.1-2+b1 416,9 kB1.528,0 kB [overzicht]
arm64 0.3.1-2+b1 360,8 kB1.388,0 kB [overzicht]
armhf 0.3.1-2 347,8 kB1.018,0 kB [overzicht]
i386 0.3.1-2 411,7 kB1.558,0 kB [overzicht]
mips64el 0.3.1-2+b1 368,4 kB1.898,0 kB [overzicht]
ppc64el 0.3.1-2+b1 400,9 kB1.644,0 kB [overzicht]
riscv64 0.3.1-2+b1 400,6 kB1.164,0 kB [overzicht]
s390x 0.3.1-2+b1 399,8 kB1.460,0 kB [overzicht]