[gmx-users] making a box of water

Payman Pirzadeh ppirzade at ucalgary.ca
Wed Jul 15 02:21:23 CEST 2009


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?





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