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Problem in g_fg2cg
- bt12d026
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11 years 2 weeks ago #1534
by bt12d026
Problem in g_fg2cg was created by bt12d026
Dear all,
I have a CG lipid system simulated for 2 microseconds. My CG system has POPC,PPC,cholesteryl esters,triglycerides and cholesterol. I tried to reverse transform my system to all atomic using the command
g_fg2cg -pfg aa_lipid.top -pcg cg_lipid.top -n 0 -c cg_lipid-2us.gro -o fg.gro
I am getting the following error:
Fatal error:
Atoms in the .top are not numbered consecutively from 1
How to solve this problem. Please help me.
Thank you
I have a CG lipid system simulated for 2 microseconds. My CG system has POPC,PPC,cholesteryl esters,triglycerides and cholesterol. I tried to reverse transform my system to all atomic using the command
g_fg2cg -pfg aa_lipid.top -pcg cg_lipid.top -n 0 -c cg_lipid-2us.gro -o fg.gro
I am getting the following error:
Fatal error:
Atoms in the .top are not numbered consecutively from 1
How to solve this problem. Please help me.
Thank you
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- djurre
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11 years 2 weeks ago #1536
by djurre
Replied by djurre on topic Problem in g_fg2cg
There is probably something wrong in you top file. Check it, both AA and CG. Check also if the mapping section in the AA is correct. Check if the top files describe the same molecules/atoms as you have in your gro file.
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- bt12d026
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11 years 2 weeks ago #1539
by bt12d026
Replied by bt12d026 on topic Problem in g_fg2cg
Thank you sir for the quick reply. I am using the same top file, which was used to generate the final CG gro file. I have made AA top file in accordance with the CG top file. I don't know whats going wrong?
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- xavier
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11 years 2 weeks ago #1540
by xavier
Replied by xavier on topic Problem in g_fg2cg
The problem seems to come from your atomistic topology. Check it as Djurre suggested.
The error message indicates that the atoms are not numbered from 1 and consecutively but this might simply say something is wrong in the topology ... check carefully.
The error message indicates that the atoms are not numbered from 1 and consecutively but this might simply say something is wrong in the topology ... check carefully.
bt12d026 wrote: Thank you sir for the quick reply. I am using the same top file, which was used to generate the final CG gro file. I have made AA top file in accordance with the CG top file. I don't know whats going wrong?
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