[gmx-users] user defined potential function for 1-4 interaction

[M Hafizur Rahman]

I think there must be a way in gromacs to pass tabulated potenttial for 1-4 interaction for two groups as interaction between different pairs can be significantly different and can change the structure of an indiviual molecule. 
I would request:  Please let me know if it is possible to pass tabulated potential for pair inteaction for two groups. if my method, which you will see below, is wrong please let me know the correct way. I searched previous communications regarding tabulated potential but could not get my answer. I hope I am not wasing your time.

Thanks.


----- Original Message ----- 
  From: LuLanyuan 
  To: gmx-users at gromacs.org 
  Sent: Thursday, October 08, 2009 8:04 PM
  Subject: RE: [gmx-users] user defined potential function for 1-4 interaction


  Hi,
  As I remember, you can only use one table for 1-4 interactions. Don't know if it's changed
  in the latest version.
  Lanyuan

  > From: mhrahman at dal.ca
  > To: gmx-users at gromacs.org
  > Subject: Re: [gmx-users] user defined potential function for 1-4 interaction
  > Date: Thu, 8 Oct 2009 19:10:39 -0300
  > 
  > Hi all:
  > I posted this earlier but did not get any help I really need to slove this 
  > issue.
  > 
  > What should be the way to pass a formatted table for the 1-4 interaction
  > for two or more different groups? Reading page 150 and 180 of manual 4.0, 
  > I
  > understand user defined potential functions can be passed for many groups
  > using energygrp_table in .mdp file but nothing is clearly mentioned
  > regarding pair interaction
  > 
  > I have two grps for 1-4 interactions MTN and SFT.
  > mdrun command includes:
  > -table table.xvg -tablep pair.xvg
  > ; .mdp file contains,
  > energygrps = MTN SFT
  > energygrp_table: MTN MTN MTN SFT
  > 
  > I passed three tables for pair interaction in the
  > name pair.xvg, pair_MTN_MTN.xvg and pair_MTN_SFT.xvg.
  > I see the later two tabels are not recognized. If pair_MTN_MTN.xvg and 
  > pair_MTN_SFT.xvg are not supplied GROMACS donot issue any warning.
  > I am afraid that I failed to submit separate table for pair interaction 
  > properly in this way.
  > 
  > Thanks,
  > M.H.Rahman 
  > 
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