Re: [gmx-users] PMF trails off to infinity.

[Laura Kingsley]

Just for clarification, the PMF is read from right to left and the force 
profile is read from left to right.

On 07/02/2012 04:27 PM, Kingsley, Laura J wrote:
Here is a link to both the PMF profile and the force profile:
http://s1064.photobucket.com/albums/u370/laurakingsley/?action=view&current=pull_fig.jpg


-----Original Message-----
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On 
Behalf Of Justin A. Lemkul
Sent: Monday, July 02, 2012 3:56 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] PMF trails off to infinity.



On 7/2/12 3:53 PM, Laura Kingsley wrote:
Basically what I'm doing is pulling a ligand toward a dummy atom. I pull the
ligand until its COM is very close (a few angstroms) from the dummy atom. Could
this be causing this behavior? What information would help? I'm having a tough
Collisions between any elements of your system would explain the problem, if it
looks like what I'm picturing in my head :)

time getting the figures attached but may be I could email them directly to you?
Let me know.

Bullet point #4 here provides a suggestion:

http://www.gromacs.org/Support/Mailing_Lists#Mailing_List_Etiquette

-Justin


--
Laura Kingsley

Graduate Student
Medicinal Chemistry and Molecular Pharmacology
Purdue University
Office: RHPH 504A
575 Stadium Mall Dr.
West Lafayette, IN 47907
Office Phone: (765) 496-6643

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