求助一分子结合水能量最小化过程中报错

FHFH · 发表于 Post on 2022-11-27 16:23:13

Fatal error:
The [molecules] section of your topology specifies more than one block of
a [moleculetype] with a [settles] block. Only one such is allowed.
If you are trying to partition your solvent into different *groups*
(e.g. for freezing, T-coupling, etc.), you are using the wrong approach. Index
files specify groups. Otherwise, you may wish to change the least-used
block of molecules with SETTLE constraints into 3 normal constraints.

按照含结合水蛋白-底物复合物，em之后如何用#ifdef POSRES限制结合水
http://bbs.keinsci.com/forum.php ... 0&fromuid=39319
(出处: 计算化学公社)该贴删除掉【settles】板块依旧报同样的错误

FHFH · 发表于 Post on 2022-11-27 16:44:42

刚刚看了Sob老师的回答，看成配体尝试了一下，已经解决了

Newbee_Ccc · 发表于 Post on 2024-1-23 11:02:21

FHFH 发表于 2022-11-27 16:44
刚刚看了Sob老师的回答，看成配体尝试了一下，已经解决了

您好！请问您具体是怎么解决的呢？在最后MD的过程中这个水分子不会跟其他水分子交换走吗？

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[GROMACS] 求助一分子结合水能量最小化过程中报错

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[GROMACS] 求助 一分子结合水能量最小化过程中报错

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[GROMACS] 求助一分子结合水能量最小化过程中报错