Hello, I am trying to make a box of water from three different water models. I can make one from my own water model, but when I want to test TIP4P and SPCE, as soon as it comes to energy minimization step and using grompp, I get the following error message:
Program grompp, VERSION 4.0.4 Source code file: topio.c, line: 415 Fatal error: Syntax error - File spce.itp, line 1 Last line read: '[ moleculetype ]' Invalid order for directive moleculetype What is the problem causing the code referring to itp file? Regards, Payman
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