CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions Running charmm36+CMAP with FACTS

Hi!

I would like to use charmm36 with CMAP instead of charmm22 with FACTS.

I have both nucleic acids and protein in my system.

It is written that there are only two choices:

TCPS 22 Choice of force field: all-atom (22) or polar hydrogens,
i.e., extended carbon and sulfur atoms (19).
Note that TCPS 22 also works
with param27, although only protein atoms are parameterized.

I added the following in my script:

set diele 1.0

nbond nbxmod 5 atom cdiel eps @diele shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 e14fac 1.0 wmin 1.5

scalar wmain = radius

facts tcps 22 teps @diele gamm 0.015 TAVW


If I use the upper commands the simulation begins but there is one single line being repeated endlessly as in the attached photo.


If someone can just help me with the setting it up, I would appreciate it.

Thanks
Paula

FACTS is an implicit solvent model, so it makes more sense to use it with the parameter set for which it was developed.
The problem you report may be due to your trying to run this in parallel, which may not be supported.

Dear Lennart,

thank you for your answer.

It is written FACTS was parallelized in 2007., and I tried to run it with the serial version of charmm, but I get the same error.

Would it be okay if I attach my files for you to test it?

Best
Paula

I don't think I can test it, but when you ask a question you should always upload a clean, brief and complete inputfile, and the resulting logfile. AND please always state which CHARMM version you are using.