[gmx-users] Invalid order for directive atomtypes

[Justin Lemkul]

On 9/21/15 9:07 AM, Daniele Veclani wrote:
> So I have to make a single .itp file with the parameters of the  solute and
> solvent?
>

You can approach it one of several ways (again, this is in the archive many 
times over), but all that matters is that any force field-level directive 
[*types] must appear before any [moleculetype] appears.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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