[gmx-users] free-energy calculation with Gromacs 3.1.5_pre1 on MacOS

[Parag Mukhopadhyay]

Hi all,
I was having problems doing thermodynamic integration
simulations using gromacs 3.2.1. I am calculating
relative free energy of solvation between
1-methyl-3-phenylpropylamine (state A)  and
3phenylpropylamine (state B). For the simulation in
water at lamda=1.00, mdrun shows LINCS error and stops
with the molecule breaking apart. I don't have this
problem with any of the intermediate lamda or
lamda=0.00 for the other simulations in vacuo or
water.

when i run the same simulation (at lamda=1.00 in
water) with the same input files using gromacs
3.1.5_pre1, complied on my Powerbook G4 Mac with OS
10.3.9, its works fine.

Any input as to why Gromacs 3.2.5_pre1 works and not
Gromacs 3.2.1 for my system?

Parag


		
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