[obasekia]

Good day everyone, i am a graduate student in Miami university oxford and i wanted to try using genesis 2.0 for simulation of Protein-Ligand complex . i successfully minimized my complex but i having been trying to equilibrate the complex with no luck. i get an error ” Setup_Enefunc_Angl_Constraint> Some angle parameters are missing.” below is my error

Setup_Enefunc_Angl_Constraint> Some angle paremeters are missing. rank_no = 0
Setup_Enefunc_Angl_Constraint> Some angle paremeters are missing. rank_no = 1
Setup_Enefunc_Angl_Constraint> Some angle paremeters are missing. rank_no = 2
Setup_Enefunc_Angl_Constraint> Some angle paremeters are missing. rank_no = 3

Attachments:

You must be logged in to view attached files.

[ckobayashi]

Hello,

From the uploaded file (log2.out), you may set “water_model = NONE” in [CONSTRAINTS] while ‘ fast_water = yes’. Please write the residue name of water molecule in “water_model”.

(Please check section 9.2 (p81) of GENESIS User Guide 2.0.)

[obasekia]

Thank you. please i asked a question about Gaussian accelerated molecular dynamics in the forum and will be happy if i can get a reply