[gmx-users] Invalid order for directive atomtypes

[Daniele Veclani]

So I have to make a single .itp file with the parameters of the  solute and
solvent?

D.V.

2015-09-21 14:58 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 9/21/15 8:53 AM, Daniele Veclani wrote:
>
>> Dear Justin.
>>
>> Thanks for you quick answer,
>>
>> I checked the your suggested link.
>>
>> But I have that both molecules (solvent and solute) introduce new atoms
>> types.
>>
>> How can I do??
>>
>>
> Group them together and introduce them before any ligand [moleculetype]
> appears.
>
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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