Dear Carlos Simmerling,
Thank you very much for your advice. :)
Sincerely,
Wendy
----- Original Message -----
From: "Carlos Simmerling" <carlos.ilion.bio.sunysb.edu>
To: <amber.scripps.edu>
Sent: Thursday, June 16, 2005 7:06 PM
Subject: Re: AMBER: fail of minimization in sander
> 10-12 refers to the form of the potential energy function. you might
> want to do some background
> reading on this, since modifying parameters really requires some knowledge
> of how the energy function works. I suggest "Molecular Modelling" by
> Andrew
> Leach. Explaining the energy functions is beyond the scope of getting help
> by email, and since those descriptions already exist there is no reason
> to duplicate them here.
> good luck!
>
> wendy wrote:
>
>> In fact I have no idea what is the meaning of " non-zero 10-12
>> coefficient". There are a lots of parameters in my modified set. Even
>> the parameters I modifed are more than 10-12.
>>
>> I modify the parameters with Xleap in the way Amber Tutorial 4 does.
>> Can you give me more suggestions?
>>
>> Thank you very much!!
>>
>>
>>
>> Wendy
>
>
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Received on Fri Jun 17 2005 - 03:53:00 PDT
