[gmx-users] Compiling;Van der Waals: switch attractive term off

[Alessandro Mattozzi]

Thanks!
How should I do it? Is force.c used by grompp or mdrun? I want to know if I can run on shared resources (by just preprocessing with the edited version) or I do have to run it locally.
Regards
A newbie

Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden



-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Pradip Kumar Biswas
Sent: Fri 6/30/2006 8:27 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Van der Waals: switch attractive term off
 
It seems that you can modify the following line in the function *mk_nbfp() in force.c and achieve what you want. 

C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117 of force.c in version 3.3) 

and change it to 

C6(nbfp,atnr,i,j) = 0; 

This will set the attractive interaction between atom i & j to 0. 

pb. 

On Jun 30, 2006, at 4:14 AM, Alessandro Mattozzi wrote: 


	Hi All 
	I simulate PE using AUA. I would like to switch the attractive term of the vdW force. How can I do it? 
	Regards 

	Alessandro Mattozzi 
	M.Phil., Ph.D. student 
	Dept. of Fibre and Polymer Technology 
	Royal Institute of Technology 
	Stockholm, Sweden 


	_______________________________________________ 
	gmx-users mailing list gmx-users at gromacs.org 
	http://www.gromacs.org/mailman/listinfo/gmx-users 
	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 

-- 
Pradip K. Biswas, PhD. 
Research Associate, Department of Chemistry; 
Cleveland State University, Ohio-44115 
Phone: 1-216-875-9723 
http://comppsi.csuohio.edu/groups/people/biswas.html 

-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 3780 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060703/45569117/attachment.bin>