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read para: only first 4 letters of atom types are read
#37920 06/09/20 07:09 AM
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Hi, all,

I am experiencing a very strange problem. I want to read in some additional parameters with c43b2 (serial, gnu or intel, I tried both) using the following command:

read param card append flex
* add dihedral parameters
*
dihedrals
CG203 CG321 CG321 CG203 0.06450 2 0.00
CG203 CG321 CG321 CG203 0.14975 3 180.00
CG203 CG321 CG321 CG203 0.09458 4 0.00
CG203 CG321 CG321 CG203 0.11251 5 0.00
END

CHARMM, however reads in only the first 4 letters of each atom type and then claims that these atoms do not exist:

RDTITL> * LL-DAP PARAMETERS
RDTITL> *
PARRDR> WARNING: ATOMS IN DIHEDRAL CG20 CG32 CG32 CG20 0.06450 2 0.00000 DONT EXIST
PARRDR> WARNING: ATOMS IN DIHEDRAL CG20 CG32 CG32 CG20 0.14975 3 180.00000 DONT EXIST
PARRDR> WARNING: ATOMS IN DIHEDRAL CG20 CG32 CG32 CG20 0.09458 4 0.00000 DONT EXIST
PARRDR> WARNING: ATOMS IN DIHEDRAL CG20 CG32 CG32 CG20 0.11251 5 0.00000 DONT EXIST

And the parameters are also not added. When launching an energy call, CHARMM informs that the parameters are missing! I also tried to put these parameters directly into par_all36_cgenff.par file but this did not work either (same error messages). This is even more strange since all other dihedral anagles with 5-letter atom types are read correlty; just mine are not read!!

Thanks for your help!
Best,
Martin

Re: read para: only first 4 letters of atom types are read
mspichty #37921 06/09/20 07:28 AM
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Add command ioformat extended before you read the rtd and parameters


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: read para: only first 4 letters of atom types are read
lennart #37922 06/09/20 07:55 AM
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Thanks, Lennart!!


Moderated by  lennart, rmv 

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