search

hernanchavezthielemann / GRO2LAM

Gromacs to Lammps simulation converter
MIT License
65 stars 19 forks source link

Unhandled case 001 #51

Closed sanaper-cloud closed 2 years ago

sanaper-cloud commented 2 years ago

Writing Lammps data file...

------- ATOM STYLE < FULL > --------

============== Still in BETA here ==============

Sidemols: 4600

New side molecule : SOL 1st atom : OW hop! SOL here 0

New side molecule : ETH 1st atom : C hop! ETH here 0 **** Unhandled case 001

hernanchavezthielemann commented 2 years ago

Hello @sanaper-cloud,

I have no clue what are you trying to achieve. Could you tell me how to reproduce the issue?? or upload a working example maybe? Otherwise I cannot do a thing.

Best regards, Hernan

sanaper-cloud commented 2 years ago

I need lammps file by converting .gro and .top file. I am using two types of molecules SOL and ETH

problem

hernanchavezthielemann commented 2 years ago

Hello @sanaper-cloud,

I think there could be some naming mismatch between some molecules (tag), and molecule definition. But I am not sure, since I don't know what is in your files. You can check the examples folder that comes with GRO2LAM.

Best, Hernan