[gmx-users] Invalid order for directive X

Khadija Amine kh.amine1 at gmail.com
Mon Jul 10 15:59:36 CEST 2017

Hi Mark,

Thank you for your quick reply.

You mean by 'the acpype files must be edited to have all the atom types in
a block before any of the molecules' all the files with GMX as I have used

There are many files for charmm, opls, ...

In my case, I should see the following files: ACT_GMX.gro. ACT_GMX.itp,
ACT_NEW.pdb ?


*​Khadija Amine*
Ph.D. Biology and Health
Biochemistry & Bioinformatics

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