AMBER Archive (2008)

Subject: Re: AMBER: concerning force fields

From: Adrien Delmont (adriendelmont_at_yahoo.com)
Date: Thu Jun 26 2008 - 13:29:39 CDT

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  evaluatingthermophysical 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 > ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" (in the *body* of the email)       to majordomo_at_scripps.edu

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