normal backmap problem

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1 year 11 months ago #7286 by albumns
backmap problem was created by albumns
Hello,

I would like to reverse CG results to all atom with command line:
./initram.sh -f comp1x.gro -o aa_charmm.gro -to charmm36 -p topol.top

but it always failed with messages:
-------------------------------------------------------
Program grompp, VERSION 4.5.7
Source code file: grompp.c, line: 523

Fatal error:
number of coordinates in coordinate file (0-backward.gro, 0)
             does not match topology (backmapped.top, 1387)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

"Shit Happens" (Pulp Fiction)

My input .gro is good and I can visualize in VMD... I am just wondering how to solve this problem?

Thx a lot

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1 year 11 months ago #7288 by riccardo
Replied by riccardo on topic backmap problem
Looks like nothing gets projected.

You're missing a flag (-from martini, see for example cgmartini.nl/index.php/component/kunena/...-mapping-mthods#7284 ) in your initram command but I suppose "martini" may just be the default so probably not needed (but you could still try it).

Another thing I would do is try to backmap a minimal example, as just one molecule of your system in vacuum. Have you tried that?

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