[gmx-users] some question about REMD

Justin Lemkul jalemkul at vt.edu
Wed Oct 17 20:49:02 CEST 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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