![]() ![]() Beside an explicit configuration option, convenient shortcuts can be also provided, e.g., an extra attribute of the bonded interaction. Only particle pairs within a single molecule are allowed. Therefore the specification of particle pairs with excluded non-bonded energy should be permitted in the topology. Furthermore, this can be also extended to 1-3 and 1-4 interactions where the mutual interaction energy is already fully determined by the angular and dihedral potentials, respectively. The Hamiltonian of many force fields does not include a non-bonded energy between particles which are connected by a bond (1-2 interaction). Pragma omp parallel on mac segmentation fault software#OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,ĭAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDINGīUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND The above copyright notice and this permission notice shall be included in all copies or Is furnished to do so, subject to the following conditions: Sublicense, and/or sell copies of the Software, and to permit persons to whom the Software Including without limitation the rights to use, copy, modify, merge, publish, distribute, Permission is hereby granted, free of charge, to any person obtaining a copy of this softwareĪnd associated documentation files (the "Software"), to deal in the Software without restriction,
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