Hello,
I am trying to use polarizable forcefield ff02 for a protein with 1 Mg2+
and 1 Ca2+ . I am trying to parametrize the Ca to create a .lib and .frcmod
file.
For MG, I used the library from ions94.lib. For Ca I used the library file
for MG and changed some of the parameters.
When I try to run the leap file, I get an error:
Loading library: ./MG.lib
Loading PDB file: ./4Ca_CaM_pqr.pdb
Unknown residue: MG number: 144 type: Terminal/beginning
..relaxing end constraints to try for a dbase match
-no luck
Unknown residue: Ca number: 145 type: Terminal/last
FATAL: Atom .R<MG 148>.A<MG 1> does not have a type.
FATAL: Atom .R<Ca 149>.A<Ca 1> does not have a type.
Failed to generate parameters
Parameter file was not saved.
I have attached my tleap file and .frcmod for Ca and MG and library file
(saved as Ca.dat and MG.dat for security restrictions by gmail). Please let
me know what I am doing wrong in setting this up.
Thank you,
Chayya Bhargava
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- application/octet-stream attachment: MG.frcmod
- application/octet-stream attachment: MG.frcmod
- biosequence/embl attachment: MG.dat
- biosequence/embl attachment: Ca.dat
Received on Wed Aug 09 2017 - 06:30:02 PDT
