On 3/1/16 7:59 PM, Khuong Truong Gia wrote:
Hi all,
I am using gromacs to run umbrella sampling simulation with a drug molecule
(polymer). I got force field from PRODRG.
When run pulling the drug I got this error:
step 86530014: Water molecule starting at atom 8336 can not be settled.
Check
Hi all,
I am using gromacs to run umbrella sampling simulation with a drug molecule
(polymer). I got force field from PRODRG.
When run pulling the drug I got this error:
step 86530014: Water molecule starting at atom 8336 can not be settled.
Check for bad contacts and/or reduce the timestep if