AMBER Archive (2008)

Subject: Re: AMBER: concerning force fields

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Jun 26 2008 - 14:25:04 CDT

Hi Adrien,
have you worked through the tutorials on the web site?
They can be helpful- if not, let us know that you're looking for
more detail or so on.
carlos

2008/6/26 Adrien Delmont <adriendelmont_at_yahoo.com>:
> Dear Simmerling,
>
> I want to say sorry because I completely forgot to mention my structure I
> study on. I'm interested in n-alkanes and evaluating thermophysical and
> structural properties of n- alkanes and binary mixtures of n-alkanes.
> What are the main steps and levels of creating a different force field?
> What must I do step by step ? In these conditions I 'm waiting for your
> help and also all Amber user's help.
>
> Many thanks in advance.
>
> Best regards,
>
> Adrien
>
> ----- Original Message ----
> From: Carlos Simmerling <carlos.simmerling_at_gmail.com>
> To: amber_at_scripps.edu
> Sent: Thursday, June 26, 2008 7:16:48 PM
> Subject: Re: AMBER: concerning force fields
>
> have you checked the tutorials? There is a nice one there on force field
> development for non-standard residues. I think your question is a bit too
> open to get much help by email- are you interested in small molecule
> force fields, unusual amino acids, sugars, etc? How you proceed can
> depend on what type of molecules you want to simulate.
>
>
> On Thu, Jun 26, 2008 at 11:14 AM, Adrien Delmont
> <adriendelmont_at_yahoo.com> wrote:
>> Dear All,
>>
>>
>>
>> I'm using Amber 9 v. My goal is to create different force fields that
>> Amber
>> does not provide for my molecular structure. I want to ask you some
>> questions about creating different force fields in Amber . What are the
>> main steps and levels of creating a different force field? What must I
>> do
>> step by step ? Could you give me some information about this ? Please help
>> me to understand the basics of this procedure.
>>
>> Many thanks in advance.
>>
>> Best regards,
>>
>> Adrien
>>
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