[gmx-users] problem with backward to construct a CHARMM36 model

[ABEL Stephane 175950]

Dear all, 

Sorry in advance if the following message does not follow the netetiquette (my message was already post in the Martini forum) but since more gromacs users read this mailling list than the Martini one, I think that probably some users may help me to resolve my problem.  

I am interested to transform a CG surfactant system that contains AOT* into atomistic (with the charmm27/36 rules). For that I have built my own map file and used it with the python scripts backward.py with the following command line

./initram.sh -f 1_AOT_CG.gro -kick 0.5 -o 1.5us_AOT_RM_CG_AA.gro -p System_AA.top -from martini -to charmm36 -nopr -nb 1000 -em 1000 -keep

The 1_AOT_CG.gro file contains 1 AOT CG molecule. The  script  works well at the beginning without any errors  but no  0-backward.gro file with the projected coordinates is generated and consequently the script stops durin the minimization steps

I have a probably an error in my *.map file  but I do not know where

Could you help me? You could download the necessary files to have an idea by clicking on the following link:

https://drive.google.com/file/d/0B3sW6cS-tVa2TXZWa2hpVFpEdG8/view

* pubs.rsc.org/en/content/articlehtml/2014/sm/c4sm01763c

Thanks in advance and sorry again for the double post

Stéphane




--------------------------------------------------------------------   
Stéphane Abel, Ph.D.

CEA Saclay DSV/IbItec-S/SB2SM & CNRS UMR 9198
Institut de Biologie Intégrative de la Cellule (I2BC)
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