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大家好，我做含2分子结合水的酶蛋白和底物的gromacs，但在gmx mdrun -v -deffnm em时候，终出现如下问题：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.
修改top文件，不同#ifdef控制配体位置限制文件的位置，为了统一限制蛋白和结合水#ifdef POSRES，需要把结合水单独处理，因此修改了相关complex_solv_ions.gro和top文件中结合水名字
请问，改如何处理？折腾了半个月了，多谢各位大侠！
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发表于 Post on 2022-1-13 01:54:15
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发表于 Post on 2022-1-13 14:28:57
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