admin管理员组

文章数量:1130349

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/Documentation/Errors
-------------------------------------------------------

应该如何解决？

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/Documentation/Errors
-------------------------------------------------------

应该如何解决？

本文标签： 如何解决错误fatalGromacsNVT

版权声明：本文标题：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？ 内容由热心网友自发贡献，该文观点仅代表作者本人， 转载请联系作者并注明出处：https://it.en369.cn/jiaocheng/1754376775a2679135.html， 本站仅提供信息存储空间服务，不拥有所有权，不承担相关法律责任。如发现本站有涉嫌抄袭侵权/违法违规的内容，一经查实，本站将立刻删除。