Re: [gmx-users] Charge groups in Charmm for lipids

2011-08-06 Thread Thomas Piggot
The new GROMACS 4.5.4 version of the CHARMM36 force field files are now uploaded on the GROMACS website contributions section. Just to note that if anyone downloaded the 4.5.4 version uploaded a few hours ago then the atomtypes.atp file was incomplete and should download this new version. Sorr

Re: [gmx-users] Charge groups in Charmm for lipids

2011-08-05 Thread Thomas Piggot
Sure, I will upload a GROMACS 4.5.4 version of the force field files to the website. Cheers Tom On 06/08/11 01:34, Peter C. Lai wrote: On 2011-08-05 06:48:09PM -0500, Thomas Piggot wrote: Hi, Yes, this was done on purpose to reflect the different use of charge groups in CHARMM and GROMACS.

Re: [gmx-users] Charge groups in Charmm for lipids

2011-08-05 Thread Peter C. Lai
On 2011-08-05 06:48:09PM -0500, Thomas Piggot wrote: > Hi, > > Yes, this was done on purpose to reflect the different use of charge groups > in CHARMM and GROMACS. Check out the mailing list archives for more details > about this. > > On another note you might like to take a look at the contrib

Re: [gmx-users] Charge groups in Charmm for lipids

2011-08-05 Thread Michael McGovern
Thanks a lot, I will check that out. From: Thomas Piggot To: Discussion list for GROMACS users Sent: Friday, August 5, 2011 6:48 PM Subject: Re: [gmx-users] Charge groups in Charmm for lipids Hi, Yes, this was done on purpose to reflect the different use of

Re: [gmx-users] Charge groups in Charmm for lipids

2011-08-05 Thread Thomas Piggot
Hi, Yes, this was done on purpose to reflect the different use of charge groups in CHARMM and GROMACS. Check out the mailing list archives for more details about this. On another note you might like to take a look at the contributed CHARMM36 force field (available to download on the GROMACS