Re: [gmx-users] Constraint causing system to explode

2010-06-04 Thread Mark Abraham
- Original Message - From: Warren Gallin Date: Saturday, June 5, 2010 7:02 Subject: Re: [gmx-users] Constraint causing system to explode To: Discussion list for GROMACS users > OK, I've done as Mark suggested, replaced the type 2 constraint > between the amino terminal ni

Re: [gmx-users] Constraint causing system to explode

2010-06-04 Thread Warren Gallin
ceed? All ideas welcome. Warren Gallin On 2010-05-31, at 10:09 PM, Mark Abraham wrote: > - Original Message - > From: Warren Gallin > Date: Tuesday, June 1, 2010 13:38 > Subject: Re: [gmx-users] Constraint causing system to explode > To: Discussion list for G

Re: [gmx-users] Constraint causing system to explode

2010-05-31 Thread Mark Abraham
- Original Message - From: Warren Gallin Date: Tuesday, June 1, 2010 13:38 Subject: Re: [gmx-users] Constraint causing system to explode To: Discussion list for GROMACS users > Chris, > > As you suggested, I ran it on one node, and it still blew up, > so it appear

Re: [gmx-users] Constraint causing system to explode

2010-05-31 Thread Warren Gallin
Chris, As you suggested, I ran it on one node, and it still blew up, so it appears to be some oddity with the constraint that I am imposing. When I look at the dgdl.xvg file from the run, there appear to be a number of transient spikes that are a couple orders of magnitude large