Re: [gmx-users] Umbrella sampling error with drug molecule

2016-03-01 Thread Justin Lemkul
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

[gmx-users] Umbrella sampling error with drug molecule

2016-03-01 Thread Khuong Truong Gia
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