[gmx-users] P-coupling in vacuum, inflexibility

[Pavel Semenyuk]

Dear colleagues,

I want to put in my cell a lot of molecules (f.e., 32 lipids), and I make for it a very
big box, put my molecules into this box (without water) and then do simulations with
pressure coupling to make my box smaller. So, how can I make my molecules inflexible? if
I set links or shake constraints, it results too many warnings ("Warning: 1-4
interaction between 12 and 33 at distance 30.841 which is larger than the 1-4 table size
2.400 nm").
Thank you...

Best regards,
Pavel I. Semenyuk