mutating_a_lipid
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| mutating_a_lipid [2024/02/20 16:50] – [Mutating a lipid] admin | mutating_a_lipid [2024/02/20 16:53] (current) – admin | ||
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| ======Mutating a lipid====== | ======Mutating a lipid====== | ||
| - | Author: Eric Wang | + | Authors: Eric Wang & Jeff Klauda |
| - | Please email me at //ericzwang@gmail.com// if something isn't clear | + | Please email me at //jbklauda@umd.edu// if something isn't clear |
| Mutating a lipid means changing its chemical structure. We do this when our membrane contains a lipid which is not available by default in the CHARMM force field, but the structure is similar to an existing lipid. To mutate a lipid, you'll need to create your membrane with the pre-mutated lipids using CHARMM-GUI first. | Mutating a lipid means changing its chemical structure. We do this when our membrane contains a lipid which is not available by default in the CHARMM force field, but the structure is similar to an existing lipid. To mutate a lipid, you'll need to create your membrane with the pre-mutated lipids using CHARMM-GUI first. | ||
| - | Once that is done, modify the relevant .str file to include your mutated lipid. See the following path on DT2 for an example for mutating CER240 to CER6. For small mutations, the IC table isn't necessary. \\ | + | Once that is done, modify the relevant .str file to include your mutated lipid. See the following path on ZT1 for an example for mutating CER240 to CER6. For small mutations, the IC table isn't necessary. \\ |
| ''/ | ''/ | ||
mutating_a_lipid.txt · Last modified: 2024/02/20 16:53 by admin