subject:"\[gmx\-users\] extra non bonded interaction"

Re: [gmx-users] extra non bonded interaction

2010-06-03 Thread Mark Abraham

- Original Message - From: Thanasis Koukoulas Date: Thursday, June 3, 2010 23:26 Subject: [gmx-users] extra non bonded interaction To: gmx-users@gromacs.org --- | > hello > > I have a problem with C10O3H. The problem is t

[gmx-users] extra non bonded interaction

2010-06-03 Thread Thanasis Koukoulas

hello I have a problem with C10O3H. The problem is that i use Trappe model and there you can add an extra repulsive interaction of molecule 10 (Oxygen) with molecule 14 (Hydrogen). The formula that TraPPE uses is 4E7/rij^12. with the transformation of 4E7in gromacs units (kJ*nm^12*mol-1) i tak