Re: [gmx-users] Wrtiing pair interaction energy on the fly

2010-09-15 Thread sapna sarupria
l Message - > From: sapna sarupria > Date: Thursday, September 16, 2010 1:35 > Subject: [gmx-users] Wrtiing pair interaction energy on the fly > To: Discussion list for GROMACS users > > > Dear all > > > > I understand that pair interactions in gromacs are calcula

Re: [gmx-users] Wrtiing pair interaction energy on the fly

2010-09-15 Thread Mark Abraham
- Original Message - From: sapna sarupria Date: Thursday, September 16, 2010 1:35 Subject: [gmx-users] Wrtiing pair interaction energy on the fly To: Discussion list for GROMACS users > Dear all > > I understand that pair interactions in gromacs are calculated through &

[gmx-users] Wrtiing pair interaction energy on the fly

2010-09-15 Thread sapna sarupria
Dear all I understand that pair interactions in gromacs are calculated through assembly loops. Can some one guide me to the resources using which I can write out the interaction energy/force for each pair directly from gromacs during the simulation (without using the rerun option). The rerun optio