Efficient evaluation of electrostatic potential with computerized optimized code
The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for many computational chemical tasks like restrained ESP charge fitting or quantum mechanics/molecular mechanics simulations. In this paper, an efficient algorithm for the evaluation of ESP is proposed. It regroup...
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| Published in: | Physical chemistry chemical physics : PCCP Vol. 23; no. 36; p. 20323 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
22.09.2021
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| ISSN: | 1463-9084, 1463-9084 |
| Online Access: | Get more information |
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