[gmx-users] some question about REMD
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.
>> 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.
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