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

[M Hafizur Rahman]

Hi Berk:

Thanks for your eply. I guess I would supply two column in the table for the bond type 9 [r(nm) and W(kJ/mol) ]. In that case (according to the user manual) what is the significance of k? how  k will come into the calculation? If I select "constraints = all bond" will that affect bond type 9?

Thanks,
M. H. Rahman
  ----- Original Message ----- 
  From: Berk Hess 
  To: Discussion list for GROMACS users 
  Sent: Friday, October 09, 2009 10:02 AM
  Subject: RE: [gmx-users] user defined potential function for 1-4 interaction


  Hi,

  Unfortunately this is not possible.
  If you do not have to many pairs, you can change all (or all minus one type)
  from pairs to tabulated bonds (bonds type 9) in your topology.
  Then you can supply as many different bond tables as you like.
  Note that this will supply a single potential though,
  not separate Coulomb, dispersion and repulsion tables.

  Berk


------------------------------------------------------------------------------
  From: mhrahman at Dal.Ca
  To: gmx-users at gromacs.org
  Subject: Re: [gmx-users] user defined potential function for 1-4 interaction
  Date: Fri, 9 Oct 2009 09:48:19 -0300


  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 
    > 
    > _______________________________________________
    > gmx-users mailing list gmx-users at gromacs.org
    > http://lists.gromacs.org/mailman/listinfo/gmx-users
    > Please search the archive at http://www.gromacs.org/search before posting!
    > Please don't post (un)subscribe requests to the list. Use the 
    > www interface or send it to gmx-users-request at gromacs.org.
    > Can't post? Read http://www.gromacs.org/ma iling_lists/users.php


----------------------------------------------------------------------------
    搜索本应是快乐的，不是么? 快乐搜索，有问必应！微软隆重推出! 立即查看！ 

----------------------------------------------------------------------------

    _______________________________________________
    gmx-users mailing list    gmx-users at gromacs.org
    http://lists.gromacs.org/mailman/listinfo/gmx-users
    Please search the archive at http://www.gromacs.org/search before posting!
    Please don't post (un)subscribe requests to the list. Use the 
    www interface or send it to gmx-users-request at gromacs.org.
    Can't post? Read http://www.gromacs.org/mailing_lists/users.php


------------------------------------------------------------------------------
  Express yourself instantly with MSN Messenger! MSN Messenger 


------------------------------------------------------------------------------


  _______________________________________________
  gmx-users mailing list    gmx-users at gromacs.org
  http://lists.gromacs.org/mailman/listinfo/gmx-users
  Please search the archive at http://www.gromacs.org/search before posting!
  Please don't post (un)subscribe requests to the list. Use the 
  www interface or send it to gmx-users-request at gromacs.org.
  Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091030/3b87755c/attachment.html>