Re: [gmx-users] Problem with simulation of aromatic structures in methanol

[Mark Abraham]

Mark Abraham wrote:

radhika jaswal wrote:

Respected Sir,

I have problm with simulation of aromatic structures in methanol...the 
error which comes is like...

checking input for internal consistency...
calling /usr/bin/cpp...
processing topology...
Generated 1284 of the 1485 non-bonded parameter combinations
Cleaning up temporary file gromppu2ZcH8
---
Program grompp, VERSION 3.3.1
Source code file: topio.c, line: 388

Fatal error:
Invalid order for directive atomtypes, file ""methanol.itp"", line 3
---
I have checked all the files...and the program runs fine for aliphatic 
structures


The error message is quite specific - you can't have two atomtypes 
directives. Probably, you're #including parts of two force field files, 
which is not allowed, and probably a bad idea if you're mixing two 
distinct force fields. Go and find where you're getting more than one 
atomtypes and re-think. Re-read chapter 5 of the manual if you need more 
knowledge.


Or, you've #include some file in the wrong order - say your molecule 
.itp file before your force field files.


Mark
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Re: [gmx-users] Problem with simulation of aromatic structures in methanol

[Mark Abraham]

radhika jaswal wrote:

Respected Sir,

I have problm with simulation of aromatic structures in methanol...the 
error which comes is like...

checking input for internal consistency...
calling /usr/bin/cpp...
processing topology...
Generated 1284 of the 1485 non-bonded parameter combinations
Cleaning up temporary file gromppu2ZcH8
---
Program grompp, VERSION 3.3.1
Source code file: topio.c, line: 388

Fatal error:
Invalid order for directive atomtypes, file ""methanol.itp"", line 3
---
I have checked all the files...and the program runs fine for aliphatic 
structures


The error message is quite specific - you can't have two atomtypes 
directives. Probably, you're #including parts of two force field files, 
which is not allowed, and probably a bad idea if you're mixing two 
distinct force fields. Go and find where you're getting more than one 
atomtypes and re-think. Re-read chapter 5 of the manual if you need more 
knowledge.


Mark


Please tell me the point where i am making a mistake...

With Regards
Radhika



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[gmx-users] Problem with simulation of aromatic structures in methanol

[radhika jaswal]

Respected Sir,



I have problm with simulation of aromatic structures in methanol...the error 
which comes is like...

checking input for internal consistency...

calling /usr/bin/cpp...

processing topology...

Generated 1284 of the 1485 non-bonded parameter combinations

Cleaning up temporary file gromppu2ZcH8

---

Program grompp, VERSION 3.3.1

Source code file: topio.c, line: 388



Fatal error:

Invalid order for directive atomtypes, file ""methanol.itp"", line 3

---

I have checked all the files...and the program runs fine for aliphatic 
structures

Please tell me the point where i am making a mistake...



With Regards

Radhika






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