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
--
========================================
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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