Hi,
I’m trying to simulate a nvt at 298K a mixtute of propanol in water with model TIP3P.
for propanol I’m using UFF force field.
I noticed that CH lenght bond increase and the dynamic crash.
for water I used shake.
How I could fix it?
Al
Hi,
I’m trying to simulate a nvt at 298K a mixtute of propanol in water with model TIP3P.
for propanol I’m using UFF force field.
I noticed that CH lenght bond increase and the dynamic crash.
for water I used shake.
How I could fix it?
Al