[gmx-users] some question about REMD

Albert mailmd2011 at gmail.com
Wed Oct 17 20:52:12 CEST 2012

I just saw your previous thread.

thanks again for kind helps.

On 10/17/2012 08:49 PM, Justin Lemkul wrote:
> 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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