[gmx-users] How to differenciate Decane and Dodecane with the Martini force field
ABEL Stephane 175950
Stephane.ABEL at cea.fr
Tue Feb 26 16:41:20 CET 2013
Sorry if it is not the right place to ask the question, but i have a doubt about the topology for alkanes with MARTINI
Since in Martini
- the default mapping is 4 AA -> 1 bead
- that in the martini_"v2.0_solvents.itp file" it is stated that the DECANE has the same topology as dodecane mol modeled both with 3 beads (C1 with the same mass).
It is not clear to me how I can differentiate the properties of decane and dodecane.
Additionally, can i change of the mass of each bead the mass of Decane/3 in the itp file instead of the default mass for C1 (72 AMU) ?
Thank you in advance
More information about the gromacs.org_gmx-users