[gmx-users] some question about REMD

[Justin Lemkul]

On 10/17/12 2:46 PM, Albert wrote:
> On 10/17/2012 08:43 PM, Justin Lemkul wrote:
>> Here you're adding atom types, not the associated GB parameters.  Some of
>> these atom types probably already exist within the gbsa.itp file of the force
>> field, judging by their names.  At least one (OS) does not.
>>
>> -Justin
>
> thank you for kind comments.
> What should I do for this issue? do you have any advices?
>

I said it before.  You need to add the appropriate parameters for the missing 
atom types in the [implicit_genborn_params] directive of either gbsa.itp or the 
topology itself.  Maybe you can assign them based on analogy.  Maybe you need to 
derive them yourself.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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