[gmx-users] Question about relation among couple-moltype , couple-lambda0 and couple-lambda1 parameter in free energy calculation.

김현준 hj_kim at pusan.ac.kr
Thu Aug 9 10:43:26 CEST 2018

		Hello, Thank you for your reading.I am trying free energy calculation about base pair mutation(G * T -> G_enol * T). Actually,
 I explicitly mention a both state A and B in topology file(Atom type, 
charge, any parameter related). So, I didn't use couple-moltype option 
because i already made B state.My initial state is wobble G*T 
base pair and B state is G_enol * T state. I use couple-lambda0 = vdw-q 
and couple-lambda1=none. Is it wrong?? Should i use couple-lambda1=vdw-q or there are no effect? Thank you.

More information about the gromacs.org_gmx-users mailing list