[gmx-users] Best Force Field for Cellulose MD Simulations- Amending .dat & .rtp

Omri Menashe omri.menashe at mail.utoronto.ca
Thu Oct 25 18:49:23 CEST 2018

Dear gmx-users,

I'm quite new to GROMACS and I was wondering if anyone has advice for 
amending the residuetypes.dat file and the .rtp files within specific 
FF's for use in simulating Nanocellulose.

The two FF's I'm currently trying to resolve errors on are:



My assumption is that because the residuetypes.dat file is located 
outside the local folder if I make the amendment in that file that it 
will be recognized in both FF's as long as the molecule name is 
consistent. Is this correct?

These questions stem mainly from my inexperience working with these file 
types. If anyone would be willing to share a general example of an 
amended .dat and .rtp files that would be greatly appreciated.

All the best,

Omri Menashe

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