标题: 求助 一分子结合水能量最小化过程中报错 [打印本页] 作者Author: FHFH 时间: 2022-11-27 16:23 标题: 求助 一分子结合水能量最小化过程中报错 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.