请问在Gromacs中计算nvt时遇到错误Fatal error: Step 0: The total potential energy is……应该如何解决？

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于 2024-10-11 16:37:32 发布

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请问在Gromacs中计算nvt时遇到错误如下：
Fatal error:
Step 0: The total potential energy is 2.91515e+17, which is extremely high.
The LJ and electrostatic contributions to the energy are 2.91515e+17 and
-1.81963e+06, respectively. A very high potential energy can be caused by
overlapping interactions in bonded interactions or very large coordinate
values. Usually this is caused by a badly- or non-equilibrated initial
configuration, incorrect interactions or parameters in the topology.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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应该如何解决？